Information card for entry 2019626

Structure parameters

• Chemical name: 2,5-[(Diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane toluene monosolvate
• Formula: C71 H66 B2 P4
• Calculated formula: C71 H66 B2 P4
• SMILES: C1[B]([P](C[B]([P]1(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Polymorphism of 2,5-[(diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane
• Authors of publication: Müller, Manuela; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• a: 22.8933 ± 0.0018 Å
• b: 13.4283 ± 0.0006 Å
• c: 20.2287 ± 0.0013 Å
• α: 90°
• β: 109.813 ± 0.005°
• γ: 90°
• Cell volume: 5850.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1375
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes