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Information card for entry 1547682
Preview
Coordinates | 1547682.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H27 Cl3 N4 S2 Se2 |
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Calculated formula | C31 H27 Cl3 N4 S2 Se2 |
SMILES | [se]1c(Sc2ccc(C(C)(C)C)cc2)nc2c(C#N)c(C#N)c3nc([se]c3c12)Sc1ccc(cc1)C(C)(C)C.ClC(Cl)Cl |
Title of publication | Catalysis with chalcogen bonds: neutral benzodiselenazole scaffolds with high-precision selenium donors of variable strength |
Authors of publication | Benz, Sebastian; Mareda, Jiri; Besnard, Céline; Sakai, Naomi; Matile, Stefan |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 17.9134 ± 0.0002 Å |
b | 11.5319 ± 0.0001 Å |
c | 18.2586 ± 0.0002 Å |
α | 90° |
β | 117.23 ± 0.001° |
γ | 90° |
Cell volume | 3353.78 ± 0.07 Å3 |
Cell temperature | 180 K |
Ambient diffraction temperature | 180 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0423 |
Residual factor for significantly intense reflections | 0.0395 |
Weighted residual factors for significantly intense reflections | 0.1109 |
Weighted residual factors for all reflections included in the refinement | 0.1146 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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