Information card for entry 7032273

Structure parameters

• Formula: C36 H47 B N2 O2
• Calculated formula: C30 H37 B N2 O
• SMILES: O1C(c2ccc3c(cccc3)c2)CN2C(N(C(=C2C)C)c2c(C)cc(cc2C)C)=[B]1(CC)CC
• Title of publication: Protonolysis and thermolysis reactions of functionalised NHC-carbene boranes and borates.
• Authors of publication: Arnold, Polly L.; Bell, Nicola L.; Marr, Isobel H.; She, Siyi; Hamilton, Jonathan; Fraser, Craig; Wang, Kai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 15419 - 15428
• a: 9.9318 ± 0.0003 Å
• b: 27.3125 ± 0.001 Å
• c: 10.7984 ± 0.0003 Å
• α: 90°
• β: 100.301 ± 0.003°
• γ: 90°
• Cell volume: 2881.99 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0973
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No