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Information card for entry 1520285
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Coordinates | 1520285.cif |
---|
Formula | C22 H18 N4 O4 |
---|---|
Calculated formula | C22 H18 N4 O4 |
SMILES | C1(=O)NC(=O)N(c2c(cccc2)N1c1ccccc1)CC(=O)OCc1ccccn1 |
Title of publication | C22H18N4O4 |
Authors of publication | Tizzard, Graham J.; Hursthouse, Michael B.; Spencer, John |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2009 |
Pages of publication | 1227 |
a | 8.3907 ± 0.0005 Å |
b | 8.7207 ± 0.0004 Å |
c | 15.3024 ± 0.0009 Å |
α | 87.41 ± 0.004° |
β | 75.837 ± 0.003° |
γ | 62.831 ± 0.003° |
Cell volume | 963.02 ± 0.1 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.1629 |
Residual factor for significantly intense reflections | 0.1043 |
Weighted residual factors for significantly intense reflections | 0.195 |
Weighted residual factors for all reflections included in the refinement | 0.2259 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
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/1520285.html
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Users of the data should acknowledge the original authors of the
structural data.