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Information card for entry 1513591
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1513591.cif |
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Original paper (by DOI) | HTML |
Common name | 4-chlorobenzoic acid |
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Formula | C7 H5 Cl O2 |
Calculated formula | C7 H5 Cl O2 |
SMILES | Clc1ccc(cc1)C(=O)O |
Title of publication | Halogen bonds in some dihalogenated phenols: applications to crystal engineering |
Authors of publication | Mukherjee, Arijit; Desiraju, Gautam R. |
Journal of publication | IUCrJ |
Year of publication | 2014 |
Journal volume | 1 |
Journal issue | 1 |
Pages of publication | 49 - 60 |
a | 3.8017 ± 0.0008 Å |
b | 6.1607 ± 0.0012 Å |
c | 14.208 ± 0.003 Å |
α | 92.417 ± 0.007° |
β | 94.718 ± 0.007° |
γ | 92.286 ± 0.007° |
Cell volume | 331.03 ± 0.12 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0385 |
Residual factor for significantly intense reflections | 0.0347 |
Weighted residual factors for significantly intense reflections | 0.0957 |
Weighted residual factors for all reflections included in the refinement | 0.0977 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
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/1513591.html
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Users of the data should acknowledge the original authors of the
structural data.