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Information card for entry 1519801
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Coordinates | 1519801.cif |
---|
Formula | C11 H11 N O |
---|---|
Calculated formula | C11 H11 N O |
SMILES | C1(=O)C(=C(C)C)c2c(cccc2)N1 |
Title of publication | C11H11N1O1 |
Authors of publication | Spencer, John; Male, Louise; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2007 |
Pages of publication | 348 |
a | 9.7504 ± 0.0003 Å |
b | 10.2281 ± 0.0003 Å |
c | 14.053 ± 0.0005 Å |
α | 95.766 ± 0.002° |
β | 107.842 ± 0.002° |
γ | 96.617 ± 0.002° |
Cell volume | 1311.46 ± 0.08 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 | 0.1204 |
Residual factor for significantly intense reflections | 0.0788 |
Weighted residual factors for significantly intense reflections | 0.1445 |
Weighted residual factors for all reflections included in the refinement | 0.1681 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
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/1519801.html
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Users of the data should acknowledge the original authors of the
structural data.