Information card for entry 7112417

Structure parameters

• Formula: C150 H162 B12 Ba4 O P12
• Calculated formula: C150 H162 B12 Ba4 O P12
• SMILES: [BH3][P](C=P([BH3])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C([BH3])P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[O]([Ba])([Ba])([Ba])[Ba].[BH3][P](C=P([BH3])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C=P([BH3])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C([BH3])P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C([BH3])P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Formation of a Ph2PCH(BH3)P(BH3)Ph2 ligand via formal 1,2-borane migration.
• Authors of publication: Langer, Jens; Pálfi, Villö K; Görls, Helmar; Reiher, Markus; Westerhausen, Matthias
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1121 - 1123
• a: 24.6465 ± 0.0008 Å
• b: 24.6465 ± 0.0009 Å
• c: 35.3753 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18609.8 ± 1.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1445
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108816
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No