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Information card for entry 8103125
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| Coordinates | 8103125.cif |
|---|---|
| External links | PubChem |
| Formula | C16 H11 N3 O3 |
|---|---|
| Calculated formula | C16 H11 N3 O3 |
| SMILES | O=C(/C=C/c1cccc(N(=O)=O)c1)c1[nH]c2ccccc2n1 |
| Title of publication | Crystal structure of 1-(1H-benzimidazol-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one, C16H11N3O3 |
| Authors of publication | Yvon Bibila Mayaya Bisseyou; Benoît Guillot; Drissa Sissouma; Claude Lecomte; Jules Tenon Abodou |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 1 |
| Pages of publication | 126 |
| a | 9.3959 ± 0.0002 Å |
| b | 5.7085 ± 0.0001 Å |
| c | 24.8921 ± 0.0007 Å |
| α | 90° |
| β | 96.885 ± 0.001° |
| γ | 90° |
| Cell volume | 1325.5 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for all reflections | 0.1633 |
| Weighted residual factors for significantly intense reflections | 0.1568 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.4341 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103125.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103125.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103125.cif |
| 29078 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103125 via cif-deposit CGI script. |
8103125.cif |
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Users of the data should acknowledge the original authors of the
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