The name says everything.

P.S. The real name of it is :

2,2',2'',2''',2'''',2''''',2'''''',
2''''''',2'''''''',2''''''''',2'''''''''',
2'''''''''''-[2,8,14,20-Tetrapentylpentacyclo-
[19.3.1.13,7.19,13.115,19]octacosa-1(25)
,3,5,7(28),9,11,13(27),15,17,19(26),21,23-
dodecaene-4,5,6,10,11,12,16,17,18,22,23,24-



:))))))

Have fun, Shu.

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> The name says everything.
> 
> P.S. The real name of it is :
> 
> 2,2',2'',2''',2'''',2''''',2'''''',
> 2''''''',2'''''''',2''''''''',2'''''''''',
> 2'''''''''''-[2,8,14,20-Tetrapentylpentacyclo-
> [19.3.1.13,7.19,13.115,19]octacosa-1(25)
> ,3,5,7(28),9,11,13(27),15,17,19(26),21,23-
> dodecaene-4,5,6,10,11,12,16,17,18,22,23,24-


er...yeah... I think THAT name DOES say a fair bit!

Doesn't that have a catelogue number or something? LOL.

Fantastic image tho...

Andrew @ home.

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> The name says everything.

	Prepared with povscript+ ?

	- NC

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>  Prepared with povscript+ ?


Hi, no povscript has been used. I only took the pov-output from ORTEP3
and changed the scene. That's all.
There is also an animation with an flyby around the molecule, but only the
scene-file is available, the movie was too big to post :(( .

Shu

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and a side-view of it.

Shu

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Among other things, Shurakai wrote:

> and a side-view of it.

If I'm not mistaken, those ellipsoids are a representation of the confidence 
region for the position of the nuclei. Could you replace them with simple 
spheres (proportional to Van der Waals radii, for example)? Or maybe make 
all spheres and cylinders (bonds) the same size?

-- 
light_source{9+9*x,1}camera{orthographic look_at(1-y)/4angle 30location
9/4-z*4}light_source{-9*z,1}union{box{.9-z.1+x clipped_by{plane{2+y-4*x
0}}}box{z-y-.1.1+z}box{-.1.1+x}box{.1z-.1}pigment{rgb<.8.2,1>}}//Jellby

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Jellby wrote:
> Among other things, Shurakai wrote:
> 
> 
>>and a side-view of it.
> 
> 
> If I'm not mistaken, those ellipsoids are a representation of the confidence 
> region for the position of the nuclei. Could you replace them with simple 

Never. The confidence region for the nuclei is spheric. The confidence 
region for the electrons is much more complex. Have a look at the 
Orbitron for renders of most common electron-clouds:

http://www.shef.ac.uk/chemistry/orbitron/

> spheres (proportional to Van der Waals radii, for example)? Or maybe make 
> all spheres and cylinders (bonds) the same size?
>

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Among other things, Maurice wrote:

>> If I'm not mistaken, those ellipsoids are a representation of the
>> confidence region for the position of the nuclei. Could you replace them
>> with simple
> 
> Never. The confidence region for the nuclei is spheric. The confidence
> region for the electrons is much more complex. Have a look at the
> Orbitron for renders of most common electron-clouds:
> 
> http://www.shef.ac.uk/chemistry/orbitron/

Erm... Those are not "confidence regions", they are orbitals, which are a 
different thing. Well, they're a similar thing, but the whole beast (sum of 
all orbitals) would be the "electron density", which does not have such a 
funny shape. The electron density of the molecule would be much more 
similar to a POV-Ray blob.

And I'm not really sure the confidence region for the nuclei should be 
spheric, maybe you mean the nuclei themselves are spheric? That's not 
necessarily true, by the way, there are oblate and prolate nuclei... I've 
found those ellipsoids are called "thermal ellipsoids" and everything seems 
to indicate that they're regions where there's a high probability of 
finding a *nucleus*.

-- 
light_source{9+9*x,1}camera{orthographic look_at(1-y)/4angle 30location
9/4-z*4}light_source{-9*z,1}union{box{.9-z.1+x clipped_by{plane{2+y-4*x
0}}}box{z-y-.1.1+z}box{-.1.1+x}box{.1z-.1}pigment{rgb<.8.2,1>}}//Jellby

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Ok, it would take me quite a long time to explain the basics of single
crystal x-ray diffraction, but i'll try to give a short overview.

X-Ray diffraction is a technique to obtain the structure of a molecule in a
single crystal and it's packing. Every atom in a molecule is swinging
because of it's own energy. The whole molecule is dithering a thousend

dithering and thermal movement of the atoms in the molecule is reduced and
then you can try to obtain it's real structure. Every molecule likes to
have a conformation in the lowes energy state, like we. We like to sit
instead of jumping around all the time. So lets come to the technique. You
irradiate a little crystal (best is a perfect grown crystal without any
disordering, wich means perfect packing and stacking of the molecules in
the crystal) with a x-ray and the ray is diffracted because it interacts
with the electrons of every atom in every molecule. But due to a perfect
packing of the molecules and interferrences during the diffraction you
obtain a special pattern of scattered or diffracted x-rays which can be
detected by a simple film (like a photograph) or much better with a
ccd-detector. Then You make a fourier synthesis to try to obtain the phase
information, because every ray has it's own phase but this information is
lost during the measurement. If the computer finds a solution for this
problem You are on a good way to find out the stucture of a molecule.
Because if the computer solved the phase problem, then You obtain a first
model of the molecule and then You refine Your model against the measured
dataset and if the abberation becomes lesser Your model is getting better
and better. Good abberations are around 5% or less. Well, i think it makes
no sense to continue but for interested people there is a good link :

http://shelx.uni-ac.gwdg.de/xtal/xtal.htm

And yes, the thermal ellipsoids can be replaced by simple spheres or sticks
or spheres representing the van der Waals radii.

So far, bye, Shu.

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