Information card for entry 4500051

Structure parameters

• Formula: C52 H48 B2 Cl3 N3 O9
• Calculated formula: C52 H48 B2 Cl3 N3 O9
• Title of publication: Crystal Structures of Spiroborates Derived from 2,2'-Dihydroxybiphenyl
• Authors of publication: Emilie Voisin; Thierry Maris; James D. Wuest
• Journal of publication: Cryst. Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Pages of publication: 308 - 318
• a: 12.8717 ± 0.0004 Å
• b: 12.0303 ± 0.0004 Å
• c: 14.9133 ± 0.0005 Å
• α: 90°
• β: 90.344 ± 0.002°
• γ: 90°
• Cell volume: 2309.29 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2383
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No