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Information card for entry 2207531
Preview
Coordinates | 2207531.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 1,2-bis[4-(p-chlorophenyl)-1,3-thiazol-2-yl]disulfane |
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Formula | C18 H10 Cl2 N2 S4 |
Calculated formula | C18 H10 Cl2 N2 S4 |
SMILES | Clc1ccc(cc1)c1csc(n1)SSc1scc(n1)c1ccc(cc1)Cl |
Title of publication | A polymorph of 1,2-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]disulfane |
Authors of publication | Hartung, Jens; Daniel, Kristina; Schmidt, Philipp; Laug, Stefanie; Svoboda, Ingrid; Fuess, Hartmut |
Journal of publication | Acta Crystallographica, Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 12 |
Pages of publication | o3971 - o3973 |
a | 20.293 ± 0.003 Å |
b | 9.999 ± 0.003 Å |
c | 37.594 ± 0.003 Å |
α | 90° |
β | 91.53 ± 0.01° |
γ | 90° |
Cell volume | 7625 ± 3 Å3 |
Cell temperature | 299 ± 2 K |
Ambient diffraction temperature | 299 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1098 |
Residual factor for significantly intense reflections | 0.0394 |
Weighted residual factors for significantly intense reflections | 0.0943 |
Weighted residual factors for all reflections included in the refinement | 0.1226 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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