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Information card for entry 2021514
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Coordinates | 2021514.cif |
---|---|
Structure factors | 2021514.hkl |
Original IUCr paper | HTML |
Common name | KAP02082017 |
---|---|
Chemical name | Benzene-1,2-diamine bis(benzoic acid) |
Formula | C20 H20 N2 O4 |
Calculated formula | C20 H20 N2 O4 |
SMILES | c1ccc(C(=O)O)cc1.c1c(N)c(ccc1)N.c1ccc(C(=O)O)cc1 |
Title of publication | Hydrogen bonding in two benzene-1,2-diaminium pyridine-2-carboxylate salts and a cocrystal of benzene-1,2-diamine and benzoic acid |
Authors of publication | Powers, Kyle A.; Geiger, David K. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 3 |
a | 20.061 ± 0.003 Å |
b | 7.8464 ± 0.001 Å |
c | 11.6895 ± 0.0012 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1840 ± 0.4 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0395 |
Residual factor for significantly intense reflections | 0.0303 |
Weighted residual factors for significantly intense reflections | 0.0801 |
Weighted residual factors for all reflections included in the refinement | 0.0867 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2021514.cif 2021514.hkl |
213659 | 2019-02-15 | cif/ hkl/ Adding structures of 2021512, 2021513, 2021514 via cif-deposit CGI script. |
2021514.cif 2021514.hkl |
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Users of the data should acknowledge the original authors of the
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