Information card for entry 4500049

Structure parameters

• Formula: C48 H36 B O4 P
• Calculated formula: C48 H36 B O4 P
• SMILES: [B]12(Oc3c(cccc3)c3c(O1)cccc3)Oc1c(cccc1)c1c(O2)cccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.866 ± 0.002 Å
• b: 14.925 ± 0.003 Å
• c: 21.304 ± 0.004 Å
• α: 90°
• β: 95.84 ± 0.03°
• γ: 90°
• Cell volume: 3753.4 ± 1.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No