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Information card for entry 4510932
Preview
Coordinates | 4510932.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H13 N O2 |
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Calculated formula | C14 H13 N O2 |
SMILES | C(c1ccccc1NC(=O)c1ccccc1)O |
Title of publication | Polymorphs ofN-[2-(Hydroxymethyl)phenyl]benzamide: Structural Characterization and Analysis of Molecule···Molecule Interactions by Means of Atom−Atom Potentials and DFT |
Authors of publication | Zipp, Caitlin F.; Fernandes, Manuel. A.; Marques, Helder M.; Michael, Joseph P.; Perry, Christopher B. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 5 |
Pages of publication | 1431 |
a | 12.5115 ± 0.0004 Å |
b | 7.3273 ± 0.0002 Å |
c | 12.6648 ± 0.0004 Å |
α | 90° |
β | 100.052 ± 0.002° |
γ | 90° |
Cell volume | 1143.23 ± 0.06 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0542 |
Residual factor for significantly intense reflections | 0.0417 |
Weighted residual factors for significantly intense reflections | 0.0977 |
Weighted residual factors for all reflections included in the refinement | 0.105 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
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/4510932.html
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