Information card for entry 2015352
| Chemical name |
2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium) dibromide |
| Formula |
C13 H32 Br2 N6 |
| Calculated formula |
C13 H32 Br2 N6 |
| SMILES |
[Br-].[Br-].[NH+](CCC[NH+]=C(N(C)C)N(C)C)=C(N(C)C)N(C)C |
| Title of publication |
The diprotonated 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium) cation: packing and conformational changes |
| Authors of publication |
Flörke, Ulrich; Herres-Pawlis, Sonja; Heuwing, Andreas; Neuba, Adam; Seewald, Oliver; Henkel, Gerald |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
2006 |
| Journal volume |
62 |
| Journal issue |
6 |
| Pages of publication |
m234 - m237 |
| a |
12.4256 ± 0.0014 Å |
| b |
12.5254 ± 0.0015 Å |
| c |
12.6935 ± 0.0015 Å |
| α |
79.465 ± 0.003° |
| β |
89.731 ± 0.003° |
| γ |
89.361 ± 0.002° |
| Cell volume |
1942.1 ± 0.4 Å3 |
| Cell temperature |
120 ± 2 K |
| Ambient diffraction temperature |
120 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0942 |
| Residual factor for significantly intense reflections |
0.0578 |
| Weighted residual factors for significantly intense reflections |
0.1285 |
| Weighted residual factors for all reflections included in the refinement |
0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.987 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/2015352.html
