Information card for entry 4500045

Structure parameters

• Formula: C40 H52 B N O4
• Calculated formula: C40 H52 B N O4
• SMILES: [B]12(Oc3c(cccc3)c3c(O1)cccc3)Oc1c(cccc1)c1c(O2)cccc1.C([N+](CCCC)(CCCC)CCCC)CCC
• 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: 11.1413 ± 0.0003 Å
• b: 16.3143 ± 0.0004 Å
• c: 19.2076 ± 0.0004 Å
• α: 90°
• β: 90.428 ± 0.001°
• γ: 90°
• Cell volume: 3491.12 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No