Information card for entry 4345153

Structure parameters

• Formula: C22 H40 B10 Cu I N2 P2 S2
• Calculated formula: C22 H40 B10 Cu I N2 P2 S2
• SMILES: [I-].[Cu]123[P@@](Sc4c([NH2]3)cccc4)([C]3456[C]789([P@@]1(Sc1c([NH2]2)cccc1)C(C)(C)C)[BH]123[BH]3%10%11[BH]%1281[BH]189[BH]947[BH]471[BH]159[BH]623[BH]%1041[BH]%11%1287)C(C)(C)C.[I-].[Cu]123[P@](Sc4c([NH2]3)cccc4)([C]3456[C]789([P@]1(Sc1c([NH2]2)cccc1)C(C)(C)C)[BH]123[BH]3%10%11[BH]%1281[BH]189[BH]947[BH]471[BH]159[BH]623[BH]%1041[BH]%11%1287)C(C)(C)C
• 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: 9.9624 ± 0.0002 Å
• b: 10.919 ± 0.0002 Å
• c: 16.5529 ± 0.0003 Å
• α: 94.703 ± 0.002°
• β: 94.465 ± 0.002°
• γ: 110.336 ± 0.002°
• Cell volume: 1671.77 ± 0.06 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No