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Information card for entry 7108228
Preview
| Coordinates | 7108228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H72 N2 Si2 |
|---|---|
| Calculated formula | C60 H72 N2 Si2 |
| SMILES | C(#CC(=C=C=C(C#CC(=C=C=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccc(N(C)C)cc1)c1ccccc1)c1ccccc1)c1ccc(N(C)C)cc1)[Si](C(C)C)(C(C)C)C(C)C |
| Title of publication | Highly pi electron-rich macro-aromatics: bis(p-aminophenyl)-carbo-benzenes and their DBA acyclic references |
| Authors of publication | Remi Chauvin; Arnaud Rives; Iaroslav Baglai; Volodymyr Malytskyi; Valerie Maraval; Nathalie Saffon; Zoia Voitenko |
| Journal of publication | Chem.Commun. |
| Year of publication | 2012 |
| Journal volume | 48 |
| Pages of publication | 8763 |
| a | 9.2348 ± 0.0009 Å |
| b | 9.3293 ± 0.0009 Å |
| c | 15.6051 ± 0.0016 Å |
| α | 104.252 ± 0.005° |
| β | 91.728 ± 0.004° |
| γ | 95.653 ± 0.004° |
| Cell volume | 1294.7 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7108228.cif |
| 180186 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/82. |
7108228.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7108228.cif |
| 64464 | 2012-08-16 | cif/ Adding structures of 7108226, 7108227, 7108228 via cif-deposit CGI script. |
7108228.cif |
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