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Information card for entry 7203652
Preview
Coordinates | 7203652.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H15 N3 O3 S |
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Calculated formula | C12 H15 N3 O3 S |
SMILES | S(=O)(=O)([O-])c1cccc2ccccc12.NC(=[NH2+])NC |
Title of publication | Structural manipulation through control of hydrogen bonding faces: the effects of cation substitution on the guanidinium sulfonate structure |
Authors of publication | Burke, Nichola J.; Burrows, Andrew D.; Mahon, Mary F.; Warren, John E. |
Journal of publication | CrystEngComm |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 12 |
Pages of publication | 931 |
a | 8.884 ± 0.003 Å |
b | 40.601 ± 0.011 Å |
c | 10.98 ± 0.003 Å |
α | 90° |
β | 96.18 ± 0.004° |
γ | 90° |
Cell volume | 3937 ± 2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1088 |
Residual factor for significantly intense reflections | 0.0903 |
Weighted residual factors for significantly intense reflections | 0.2096 |
Weighted residual factors for all reflections included in the refinement | 0.2245 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.6778 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7203652.html
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Users of the data should acknowledge the original authors of the
structural data.