Information card for entry 4103224

Structure parameters

• Formula: C32 H42 B N8 Nb
• Calculated formula: C32 H42 B N8 Nb
• SMILES: C1(=C(C)[Nb]2341([CH]1=[CH]2C1)([n]1c(C)cc(C)n1[BH](n1c(cc(C)[n]31)C)n1c(cc(C)[n]41)C)[n]1ccccc1)C.c1ccccn1
• 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: 8.3166 ± 0.0008 Å
• b: 10.244 ± 0.001 Å
• c: 18.5583 ± 0.0017 Å
• α: 93.377 ± 0.003°
• β: 93.939 ± 0.004°
• γ: 93.022 ± 0.004°
• Cell volume: 1572 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0982
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No