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Information card for entry 7216504
Preview
Coordinates | 7216504.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | none |
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Chemical name | 4-bromobenzoic acid + 2-amino-6-methylpyridine + 2(water) |
Formula | C13 H17 Br N2 O4 |
Calculated formula | C13 H15 Br N2 O4 |
SMILES | Brc1ccc(C(=O)[O-])cc1.Nc1cccc([nH+]1)C.O.O |
Title of publication | Structures of benzoic acids with substituted pyridines and quinolines: salt versus co-crystal formation |
Authors of publication | Ramon, Gaëlle; Davies, Kate; Nassimbeni, Luigi R. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 26 |
Pages of publication | 5802 |
a | 17.1239 ± 0.0016 Å |
b | 4.1317 ± 0.0004 Å |
c | 22.882 ± 0.002 Å |
α | 90° |
β | 111.762 ± 0.002° |
γ | 90° |
Cell volume | 1503.5 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0455 |
Residual factor for significantly intense reflections | 0.0303 |
Weighted residual factors for significantly intense reflections | 0.0751 |
Weighted residual factors for all reflections included in the refinement | 0.082 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
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/7216504.html
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