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Information card for entry 4510731
Preview
| Coordinates | 4510731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 N2 O |
|---|---|
| Calculated formula | C15 H12 N2 O |
| SMILES | O=C(N1c2c(cccc2)C=Cc2ccccc12)N |
| Title of publication | Electron Properties of Carbamazepine Drug in Form III |
| Authors of publication | El Hassan, Nouha; Ikni, Aziza; Gillet, Jean-Michel; Spasojevic-de Biré, Anne; Ghermani, Nour Eddine |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2887 |
| a | 7.487 Å |
| b | 11.041 Å |
| c | 13.775 Å |
| α | 90° |
| β | 92.9° |
| γ | 90° |
| Cell volume | 1137.24 Å3 |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0 |
| Weighted residual factors for significantly intense reflections | 0 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0 |
| Diffraction radiation wavelength | 0.711 Å |
| Diffraction radiation type | X |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288073 (current) | 2023-12-06 | cif/ Changed data name '_atom_site_refinement_flag' to '_atom_site_refinement_flags' in entries 1512202, 1512203, 4081350, 4510731, 4510733. |
4510731.cif |
| 282087 | 2023-03-28 | cif/4/51/07/ (antanas@echidna) Changed the '_refine_ls_structure_factor_coef' data item value from 'F**1' to 'F' after consulting the original publication. |
4510731.cif |
| 193998 | 2017-03-06 | cif/ (antanas@echidna.ibt.lt) Removing the '_symmetry_space_group_name' data item in entries 4510731, 7114413, 7151731 since it was not found in the core CIF dictionary and the same information was already provided in the official space group data items. No information was lost by removing this data item. |
4510731.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4510731.cif |
| 113132 | 2014-05-08 | cif/ Adding structures of 4510731 via cif-deposit CGI script. |
4510731.cif |
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Users of the data should acknowledge the original authors of the
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