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Information card for entry 1546495
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1546495.cif |
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Original paper (by DOI) | HTML |
Common name | 2Nitrobenzoic Acid + Isonicotinamide |
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Formula | C26 H22 N6 O10 |
Calculated formula | C26 H22 N6 O10 |
SMILES | c1c[nH+]ccc1C(=O)N.c1cnccc1C(=O)N.c1cccc(c1C(=O)[O-])N(=O)=O.c1cccc(c1N(=O)=O)C(=O)O |
Title of publication | Will they co-crystallize? |
Authors of publication | Wicker, Jerome G. P.; Crowley, Lorraine M.; Robshaw, Oliver; Little, Edmund J.; Stokes, Stephen P.; Cooper, Richard I.; Lawrence, Simon E. |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 36 |
Pages of publication | 5336 - 5340 |
a | 8.873 ± 0.002 Å |
b | 34.245 ± 0.008 Å |
c | 9.175 ± 0.002 Å |
α | 90° |
β | 105.942 ± 0.008° |
γ | 90° |
Cell volume | 2680.7 ± 1.1 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 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 | 0.0661 |
Residual factor for significantly intense reflections | 0.0469 |
Weighted residual factors for significantly intense reflections | 0.1235 |
Weighted residual factors for all reflections included in the refinement | 0.1394 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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/1546495.html
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Users of the data should acknowledge the original authors of the
structural data.