Information card for entry 2019624

Structure parameters

• Chemical name: 2,5-[(Diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane; tetrahydrofuran disolvate
• Formula: C72 H74 B2 O2 P4
• Calculated formula: C72 H74 B2 O2 P4
• SMILES: [B@@]1(C[P]([B@](C[P]1(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)c1ccccc1.C1CCCO1.C1CCCO1
• 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: 12.5508 ± 0.0006 Å
• b: 10.1916 ± 0.0005 Å
• c: 24.7009 ± 0.001 Å
• α: 90°
• β: 93.962 ± 0.004°
• γ: 90°
• Cell volume: 3152 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes