Information card for entry 4500054

Structure parameters

• Formula: C44 H36 B N O4
• Calculated formula: C44 H36 B N O4
• SMILES: [B]12(Oc3ccc4c(c3c3c(O1)ccc1c3cccc1)cccc4)Oc1ccc3c(c1c1c(O2)ccc2c1cccc2)cccc3.[NH2+](CC)CC
• Title of publication: Crystal Structures of Spiroborates Derived from [1,1'-Binaphthalene]-2,2'-diol (BINOL)
• Authors of publication: Tao Tu; Thierry Maris; James D. Wuest
• Journal of publication: Cryst. Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Pages of publication: 1541 - 1546
• a: 28.665 ± 0.006 Å
• b: 15.857 ± 0.003 Å
• c: 7.3927 ± 0.0015 Å
• α: 90°
• β: 91.81 ± 0.03°
• γ: 90°
• Cell volume: 3358.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No