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Information card for entry 7212543
Preview
Coordinates | 7212543.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C7 H6 Cl N3 O4 S2 |
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Calculated formula | C7 H6 Cl N3 O4 S2 |
SMILES | Clc1c(S(=O)(=O)N)cc2S(=O)(=O)N=CNc2c1 |
Title of publication | High-pressure structural studies of the pharmaceutical, chlorothiazide |
Authors of publication | Oswald, Iain D. H.; Lennie, Alistair R.; Pulham, Colin R.; Shankland, Kenneth |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 9 |
Pages of publication | 2533 |
a | 4.676 ± 0.003 Å |
b | 5.8115 ± 0.0017 Å |
c | 8.543 ± 0.006 Å |
α | 77.95 ± 0.04° |
β | 85.11 ± 0.05° |
γ | 82.77 ± 0.04° |
Cell volume | 224.8 ± 0.2 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 6 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0679 |
Residual factor for significantly intense reflections | 0.0625 |
Weighted residual factors for all reflections | 0.1678 |
Weighted residual factors for significantly intense reflections | 0.1635 |
Weighted residual factors for all reflections included in the refinement | 0.1678 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1345 |
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/7212543.html
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Users of the data should acknowledge the original authors of the
structural data.