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Information card for entry 7203545
Preview
Coordinates | 7203545.cif |
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Original paper (by DOI) | HTML |
Common name | Saccharin, 4,4'-bipyridine |
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Chemical name | Saccharin, 4,4'-bipyridine |
Formula | C24 H18 N4 O6 S2 |
Calculated formula | C24 H18 N4 O6 S2 |
SMILES | C1(=O)c2ccccc2S(=O)([O-])=N1.c1[nH+]ccc(c1)c1cc[nH+]cc1.C1(=O)c2ccccc2S(=O)([O-])=N1 |
Title of publication | Synthon robustness in saccharinate salts of some substituted pyridines |
Authors of publication | Banerjee, Rahul; Saha, Binoy K.; Desiraju, Gautam R. |
Journal of publication | CrystEngComm |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 9 |
Pages of publication | 680 |
a | 9.705 ± 0.011 Å |
b | 11.706 ± 0.013 Å |
c | 10.411 ± 0.011 Å |
α | 90° |
β | 105.089 ± 0.019° |
γ | 90° |
Cell volume | 1142 ± 2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.1036 |
Residual factor for significantly intense reflections | 0.0438 |
Weighted residual factors for significantly intense reflections | 0.0899 |
Weighted residual factors for all reflections included in the refinement | 0.107 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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