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Information card for entry 7230370
Preview
| Coordinates | 7230370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (Z)-3-(4-bromophenyl)-2-(pyridin-3-yl)acrylonitrile |
|---|---|
| Formula | C14 H9 Br N2 |
| Calculated formula | C14 H9 Br N2 |
| Title of publication | Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles |
| Authors of publication | Venkatesan, Perumal; Cerón, Margarita; Thamotharan, Subbiah; Robles, Fernando; Percino, M. Judith |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 19 |
| Pages of publication | 2681 |
| a | 4.77341 ± 0.00015 Å |
| b | 15.3325 ± 0.0005 Å |
| c | 15.7201 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1150.53 ± 0.06 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230370.cif |
| 229013 | 2019-11-17 | cif/ Updating files of 7230365, 7230366, 7230367, 7230368, 7230369, 7230370, 7230371, 7230372, 7230373 Original log message: Adding full bibliography for 7230365--7230373.cif. |
7230370.cif |
| 207120 | 2018-03-27 | cif/ Adding structures of 7230365, 7230366, 7230367, 7230368, 7230369, 7230370, 7230371, 7230372, 7230373 via cif-deposit CGI script. |
7230370.cif |
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Users of the data should acknowledge the original authors of the
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