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Information card for entry 7206739
Preview
| Coordinates | 7206739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-amino-benzophenone |
|---|---|
| Formula | C13 H11 N O |
| Calculated formula | C13 H11 N O |
| SMILES | C(=O)(c1ccccc1)c1ccc(N)cc1 |
| Title of publication | High pressure modification of organic NLO materials: large conformational re-arrangement of 4-aminobenzophenone |
| Authors of publication | Marelli, Elena; Casati, Nicola; Gozzo, Fabia; Macchi, Piero; Simoncic, Petra; Sironi, Angelo |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 22 |
| Pages of publication | 6845 |
| a | 9.0625 ± 0.0006 Å |
| b | 3.5605 ± 0.0002 Å |
| c | 12.5539 ± 0.0017 Å |
| α | 90° |
| β | 92.541 ± 0.011° |
| γ | 90° |
| Cell volume | 404.68 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 3500000 kPa |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1081 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206739.cif |
| 180398 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/67. |
7206739.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206739.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206739.cif |
| 29996 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206735, 7206736, 7206737, 7206738, 7206739, 7206740 via cif-deposit CGI script. |
7206739.cif |
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Users of the data should acknowledge the original authors of the
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