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Information card for entry 4500431
Preview
Coordinates | 4500431.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | p-acetamidobenzoic acid |
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Formula | C9 H9 N O3 |
Calculated formula | C9 H9 N O3 |
Title of publication | Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering |
Authors of publication | Hathwar, Venkatesha R.; Thakur, Tejender S.; Row, Tayur N. Guru; Desiraju, Gautam R. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 2 |
Pages of publication | 616 |
a | 5.0299 ± 0.0002 Å |
b | 6.831 ± 0.0003 Å |
c | 12.1945 ± 0.0005 Å |
α | 89.227 ± 0.002° |
β | 80.846 ± 0.002° |
γ | 79.318 ± 0.002° |
Cell volume | 406.43 ± 0.03 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.035 |
Residual factor for significantly intense reflections | 0.018 |
Weighted residual factors for all reflections included in the refinement | 0.042 |
RFsqd | 0.022 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4500431.html
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Users of the data should acknowledge the original authors of the
structural data.