Information card for entry 4345151

Structure parameters

• Formula: C22 H36 B10 Cl2 P2 S2
• Calculated formula: C22 H36 B10 Cl2 P2 S2
• SMILES: Clc1ccc(SP(C(C)(C)C)[C]2345[C]678(P(Sc9ccc(Cl)cc9)C(C)(C)C)[BH]9%10%11[BH]%12%13%14[BH]479[BH]45%13[BH]572[BH]236[BH]365[BH]%10%12([BH]%14473)[BH]8%1126)cc1
• Title of publication: C2-Symmetric P,N Ligands Derived from Carborane-Based Diphosphetanes: Synthesis and Coordination Chemistry.
• Authors of publication: Coburger, Peter; Schulz, Jan; Klose, Jennifer; Schwarze, Benedikt; Sárosi, Menyhárt B; Hey-Hawkins, Evamarie
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 292 - 304
• a: 16.7241 ± 0.0003 Å
• b: 18.1758 ± 0.0003 Å
• c: 10.6282 ± 0.0002 Å
• α: 90°
• β: 97.608 ± 0.002°
• γ: 90°
• Cell volume: 3202.26 ± 0.1 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0367
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No