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Information card for entry 7228798
Preview
| Coordinates | 7228798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 9-benzyl 6-chloro purine |
|---|---|
| Formula | C12 H9 Cl N4 |
| Calculated formula | C12 H9 Cl N4 |
| SMILES | Clc1ncnc2n(Cc3ccccc3)cnc12 |
| Title of publication | N9 substituent mediated structural tuning of copper–purine complexes: chelate effect and thin film studies |
| Authors of publication | Avasthi, Ilesha; Khanna, Shruti; Tripathi, Santosh K.; Verma, Sandeep |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 4.8996 ± 0.0008 Å |
| b | 24.168 ± 0.004 Å |
| c | 9.3291 ± 0.0015 Å |
| α | 90° |
| β | 93.474 ± 0.003° |
| γ | 90° |
| Cell volume | 1102.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| 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 all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1519 |
| Weighted residual factors for all reflections included in the refinement | 0.2173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228798.cif |
| 199394 | 2017-07-29 | cif/ Adding structures of 7228792, 7228793, 7228794, 7228795, 7228796, 7228797, 7228798, 7228799, 7228800 via cif-deposit CGI script. |
7228798.cif |
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Users of the data should acknowledge the original authors of the
structural data.