Information card for entry 4103225

Structure parameters

• Formula: C28 H44 B N6 Nb O2
• Calculated formula: C28 H44 B N6 Nb O2
• SMILES: C1(C)(C)C(C(=C(C)[Nb]23([n]4c(C)cc(C)n4[BH](n4c(cc(C)[n]24)C)n2c(cc(C)[n]32)C)(O1)=O)C)CC=C(C)C
• Title of publication: C-H Bond Activation of Benzene by Unsaturated η2-Cyclopropene and η2-Benzyne Complexes of Niobium
• Authors of publication: Cédric Boulho; Pascal Oulié; Laure Vendier; Michel Etienne; Véronique Pimienta; Abel Locati; Fabienne Bessac; Feliu Maseras; Dimitrios A. Pantazis; John E. McGrady
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14239 - 14250
• a: 31.593 ± 0.003 Å
• b: 10.0459 ± 0.0006 Å
• c: 27.465 ± 0.002 Å
• α: 90°
• β: 113.036 ± 0.01°
• γ: 90°
• Cell volume: 8021.8 ± 1.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No