Information card for entry 7043019

Structure parameters

• Formula: C20 H22 B Br N P
• Calculated formula: C20 H22 B Br N P
• SMILES: [BH2]1[N](c2c([P+]1(c1ccccc1)c1ccccc1)cccc2)(C)C.[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: 9.577 ± 0.0002 Å
• b: 7.3405 ± 0.0001 Å
• c: 27.7205 ± 0.0005 Å
• α: 90°
• β: 98.4547 ± 0.001°
• γ: 90°
• Cell volume: 1927.57 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No