Information card for entry 4068093

Structure parameters

• Formula: C27 H39 B N2 O2
• Calculated formula: C27 H39 B N2 O2
• SMILES: n1([C@H](c2c(OC)cccc2)C(C)(C)C)c([n+]([C@H](c2ccccc2OC)C(C)(C)C)cc1)[BH3]
• Title of publication: Chiral N-Heterocyclic Carbene Borane Complexes: Synthesis and Structural Analysis
• Authors of publication: Banerjee, Dipshikha; Besnard, Céline; Kündig, E. Peter
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 709
• a: 12.55564 ± 0.00015 Å
• b: 14.24537 ± 0.00018 Å
• c: 14.6874 ± 0.0002 Å
• α: 90°
• β: 98.7154 ± 0.0012°
• γ: 90°
• Cell volume: 2596.65 ± 0.06 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No