Information card for entry 4103226

Structure parameters

• Formula: C26 H32 B N6 Nb O
• Calculated formula: C26 H32 B N6 Nb O
• SMILES: c12c(cccc1)[Nb]1342([C](#[C]1C)C)(C#[O])[n]1c(C)cc(C)n1[BH](n1c(cc(C)[n]31)C)n1c(cc(C)[n]41)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: 8.2075 ± 0.0005 Å
• b: 15.1721 ± 0.0009 Å
• c: 10.3794 ± 0.0006 Å
• α: 90°
• β: 93.729 ± 0.005°
• γ: 90°
• Cell volume: 1289.76 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No