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Information card for entry 2300386
Preview
| Coordinates | 2300386.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Benzophenone |
|---|---|
| Formula | C13 H10 O |
| Calculated formula | C13 H10 O |
| SMILES | O=C(c1ccccc1)c1ccccc1 |
| Title of publication | Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone |
| Authors of publication | Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2013 |
| Journal volume | 46 |
| Journal issue | 3 |
| Pages of publication | 656 - 662 |
| a | 7.9958 ± 0.0015 Å |
| b | 10.2907 ± 0.0019 Å |
| c | 12.174 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1001.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0914 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301808 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure. |
2300386.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300386.cif |
| 86603 | 2013-07-11 | cif/ Adding structures of 2300384, 2300385, 2300386 via cif-deposit CGI script. |
2300386.cif |
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Users of the data should acknowledge the original authors of the
structural data.