Information card for entry 4078571

Structure parameters

• Formula: C27 H37 B Cl2 N2
• Calculated formula: C27 H37 B Cl2 N2
• SMILES: [B]1(Cl)(Cl)[N](=C([C@@H]1C(=N\c1c(cccc1C)C)\C(C)(C)C)C(C)(C)C)c1c(cccc1C)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: 10.534 ± 0.006 Å
• b: 9.49 ± 0.006 Å
• c: 13.066 ± 0.008 Å
• α: 90°
• β: 95.457 ± 0.01°
• γ: 90°
• Cell volume: 1300.3 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0537
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No