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Information card for entry 8000249
Preview
| Coordinates | 8000249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H25 Cl N2 O2 |
|---|---|
| Calculated formula | C28 H25 Cl N2 O2 |
| SMILES | c12ccccc1c(c1ccccc1c2/C=C/c1cc[nH+]cc1)/C=C/c1ccncc1.[Cl-].O.O |
| Title of publication | Direct Observation of the Symmetrical and Asymmetrical Protonation States in Molecular Crystals. |
| Authors of publication | Ma, Suqian; Zhang, Jibo; Liu, Yingjie; Qian, Jingyu; Xu, Bin; Tian, Wenjing |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 13 |
| Pages of publication | 3068 - 3072 |
| a | 8.1571 ± 0.0016 Å |
| b | 9.862 ± 0.002 Å |
| c | 15.677 ± 0.003 Å |
| α | 87.7 ± 0.03° |
| β | 88.68 ± 0.03° |
| γ | 66.35 ± 0.03° |
| Cell volume | 1154.3 ± 0.5 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1004 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.2256 |
| Weighted residual factors for all reflections included in the refinement | 0.2477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| 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. |
8000249.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000249.cif |
| 200718 | 2017-09-12 | cif/ Updating files of 8000248, 8000249 Original log message: Adding full bibliography for 8000248--8000249.cif. |
8000249.cif |
| 198097 | 2017-06-23 | cif/ Adding structures of 8000249 via cif-deposit CGI script. |
8000249.cif |
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Users of the data should acknowledge the original authors of the
structural data.