Information card for entry 7043015

Structure parameters

• Formula: C12 H28 B Br P2
• Calculated formula: C12 H28 B Br P2
• SMILES: [BH2]([PH2]C1CCCCC1)[PH2]C1CCCCC1.[Br-]
• Title of publication: Synthetic and Structural Studies of Phosphine Coordinated Boronium Salts
• Authors of publication: Hill, Anthony; Ward, Jas S.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.5244 ± 0.0003 Å
• b: 12.0969 ± 0.0003 Å
• c: 9.8466 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1610.94 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for all reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No