Information card for entry 7055693

Structure parameters

• Formula: C12 H10 Cl2 Se
• Calculated formula: C12 H10 Cl2 Se
• SMILES: [Se](Cl)(Cl)(c1ccccc1)c1ccccc1
• Title of publication: Organoselenium-catalyzed vicinal dichlorination of unsaturated phosphonates
• Authors of publication: Zeng, Xianghua; Gong, Chunhua; Zhang, Junyong; Xie, Jingli
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7866
• a: 17.7839 ± 0.0006 Å
• b: 7.6076 ± 0.0003 Å
• c: 17.9304 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2425.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No