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Information card for entry 1558050
Preview
| Coordinates | 1558050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | bis-(1H-benzimidazol-2-yl)-methane |
|---|---|
| Formula | C15 H12 N4 |
| Calculated formula | C15 H12 N4 |
| SMILES | [nH]1c(nc2c1cccc2)Cc1nc2ccccc2[nH]1 |
| Title of publication | Metaelectric multiphase transitions in a highly polarizable molecular crystal. |
| Authors of publication | Horiuchi, Sachio; Ishibashi, Shoji; Haruki, Rie; Kumai, Reiji; Inada, Satoshi; Aoyagi, Shigenobu |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 24 |
| Pages of publication | 6183 - 6192 |
| a | 18.3346 ± 0.0007 Å |
| b | 15.7546 ± 0.0003 Å |
| c | 18.3241 ± 0.0003 Å |
| α | 90° |
| β | 90.531 ± 0.001° |
| γ | 90° |
| Cell volume | 5292.8 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0797 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 1 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558050.cif |
| 256035 | 2020-09-06 | cif/ Updating files of 1558050, 1558051, 1558052, 1558053, 1558054 Original log message: Adding full bibliography for 1558050--1558054.cif. |
1558050.cif |
| 253828 | 2020-07-06 | cif/ Updating files of 1558050, 1558051, 1558052, 1558053, 1558054 Original log message: Adding full bibliography for 1558050--1558054.cif. |
1558050.cif |
| 252035 | 2020-05-14 | cif/ Adding structures of 1558050, 1558051, 1558052, 1558053, 1558054 via cif-deposit CGI script. |
1558050.cif |
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Users of the data should acknowledge the original authors of the
structural data.