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Information card for entry 7206737
Preview
Coordinates | 7206737.cif |
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Original paper (by DOI) | HTML |
Common name | 4-amino-benzophenone |
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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 | 8.953 ± 0.0018 Å |
b | 3.865 ± 0.0008 Å |
c | 13.081 ± 0.003 Å |
α | 90° |
β | 90.47 ± 0.03° |
γ | 90° |
Cell volume | 452.63 ± 0.17 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Ambient diffracton pressure | 1000000 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 | 0.1197 |
Residual factor for significantly intense reflections | 0.0745 |
Weighted residual factors for significantly intense reflections | 0.1431 |
Weighted residual factors for all reflections included in the refinement | 0.1658 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7206737.html
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