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Information card for entry 7208258
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Coordinates | 7208258.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 4-chlorosalicylic acid |
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Chemical name | 4-chloro-2-hydroxobenzoic acid |
Formula | C7 H5 Cl O3 |
Calculated formula | C7 H5 Cl O3 |
SMILES | Clc1cc(O)c(cc1)C(=O)O |
Title of publication | Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids |
Authors of publication | Montis, Riccardo; Hursthouse, Michael B. |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 16 |
Pages of publication | 5242 |
a | 3.7241 ± 0.0002 Å |
b | 14.4178 ± 0.0008 Å |
c | 12.9156 ± 0.0006 Å |
α | 90° |
β | 97.933 ± 0.003° |
γ | 90° |
Cell volume | 686.85 ± 0.06 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0638 |
Residual factor for significantly intense reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.0944 |
Weighted residual factors for all reflections included in the refinement | 0.1033 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
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/7208258.html
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