Information card for entry 7032277

Structure parameters

• Formula: C30 H39 B N2 O
• Calculated formula: C30 H39 B N2 O
• SMILES: C1(=[B](CC)(CC)CC)N(CCN1CC(=O)c1cc2c(cc1)cccc2)c1c(cc(cc1C)C)C
• 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: 8.172 ± 0.0004 Å
• b: 8.6088 ± 0.0003 Å
• c: 20.051 ± 0.0008 Å
• α: 81.502 ± 0.003°
• β: 84.547 ± 0.004°
• γ: 68.047 ± 0.004°
• Cell volume: 1292.75 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2534
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No