Information card for entry 4078575

Structure parameters

• Formula: C31 H47 B Cl N3
• Calculated formula: C31 H47 B Cl N3
• SMILES: B(Cl)(N(CC)CC)N(c1c(cccc1C)C)C(=C\C(=N/c1c(cccc1C)C)C(C)(C)C)\C(C)(C)C
• Title of publication: Cyclopropanation and Isomerization Reactions of β-Diketiminato Boron Complexes
• Authors of publication: Xie, Liang; Hu, Hongfan; Cui, Chunming
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4405
• a: 8.828 ± 0.003 Å
• b: 41.132 ± 0.013 Å
• c: 8.417 ± 0.003 Å
• α: 90°
• β: 106.977 ± 0.004°
• γ: 90°
• Cell volume: 2923.1 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No