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Information card for entry 7202217
Preview
Coordinates | 7202217.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C7 H5 N O4 |
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Calculated formula | C7 H5 N O4 |
SMILES | c1c(C(=O)O)c(cc[nH+]1)C(=O)[O-] |
Title of publication | Polymorphism and hydrogen bonding in cinchomeronic acid: a variable temperature experimental and computational study |
Authors of publication | Evans, Ivana Radosavljevic; Howard, Judith A. K.; Evans, John S. O.; Postlethwaite, Stella R.; Johnson, Mark R. |
Journal of publication | CrystEngComm |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 10 |
Pages of publication | 1404 |
a | 5.2948 ± 0.0005 Å |
b | 11.1107 ± 0.0011 Å |
c | 11.1385 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 655.27 ± 0.11 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0337 |
Residual factor for significantly intense reflections | 0.0303 |
Weighted residual factors for all reflections | 0.067 |
Weighted residual factors for significantly intense reflections | 0.0663 |
Weighted residual factors for all reflections included in the refinement | 0.0663 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.8822 |
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/7202217.html
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Users of the data should acknowledge the original authors of the
structural data.