Information card for entry 4103355

Structure parameters

• Formula: C33 H44 B I N2
• Calculated formula: C33 H44 B I N2
• SMILES: I[BH2]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1
• Title of publication: Substitution Reactions at Tetracoordinate Boron: Synthesis of N-Heterocyclic Carbene Boranes with Boron-Heteroatom Bonds
• Authors of publication: Andrey Solovyev; Qianli Chu; Steven J. Geib; Louis Fensterbank; Max Malacria; Emmanuel Lacôte; Dennis P. Curran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15072 - 15080
• a: 10.6454 ± 0.0009 Å
• b: 19.1241 ± 0.0015 Å
• c: 16.5399 ± 0.0013 Å
• α: 90°
• β: 105.247 ± 0.002°
• γ: 90°
• Cell volume: 3248.7 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No