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Information card for entry 7248560
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Coordinates | 7248560.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H14 Br N S2 |
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Calculated formula | C12 H14 Br N S2 |
Title of publication | Variable non-covalent interactions in the crystals of a series of 4-Y-benzyl pyrrolidine-1-carbodithioates: Y = Cl, Br, I, Me and NO2 |
Authors of publication | Yeo, Chien Ing; Kwong, Huey Chong; Tan, Sang Loon; Tiekink, Edward R. T. |
Journal of publication | CrystEngComm |
Year of publication | 2024 |
a | 12.1754 ± 0.0002 Å |
b | 9.6431 ± 0.0001 Å |
c | 12.347 ± 0.0002 Å |
α | 90° |
β | 117.889 ± 0.002° |
γ | 90° |
Cell volume | 1281.28 ± 0.04 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0174 |
Residual factor for significantly intense reflections | 0.0168 |
Weighted residual factors for significantly intense reflections | 0.0438 |
Weighted residual factors for all reflections included in the refinement | 0.0442 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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291410 (current) | 2024-04-30 | cif/ Adding structures of 7248556, 7248557, 7248558, 7248559, 7248560 via cif-deposit CGI script. |
7248560.cif |
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Users of the data should acknowledge the original authors of the
structural data.