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Information card for entry 4029761
Preview
Coordinates | 4029761.cif |
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Original paper (by DOI) | HTML |
Formula | C31 H37 N3 O7 S5 |
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Calculated formula | C31 H37 N3 O7 S5 |
SMILES | c1ccccc1C1=CS(=O)(=O)C=C(N1)c1nc(ccc1)C1=CS(=O)(=O)C=C(N1)c1ccccc1.S(C)(C)=O.S(C)(C)=O.S(C)(C)=O |
Title of publication | Anion receptors containing thiazine-1,1-dioxide heterocycles as hydrogen bond donors. |
Authors of publication | Wang, Hong-Bo; Wisner, James A.; Jennings, Michael C. |
Journal of publication | Beilstein journal of organic chemistry |
Year of publication | 2010 |
Journal volume | 6 |
Pages of publication | 50 |
a | 10.6274 ± 0.0005 Å |
b | 10.8445 ± 0.0007 Å |
c | 14.7918 ± 0.0011 Å |
α | 86.69 ± 0.003° |
β | 87.617 ± 0.003° |
γ | 81.397 ± 0.003° |
Cell volume | 1681.81 ± 0.18 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0787 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.1068 |
Weighted residual factors for all reflections included in the refinement | 0.1203 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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