Information card for entry 4086866

Structure parameters

• Formula: C30 H38 B N6 Nb
• Calculated formula: C30 H38 B N6 Nb
• SMILES: [C]1(#[C](C)[Nb]231(C1CC1)(C#Cc1ccccc1)[n]1c(C)cc(C)n1[BH](n1c(cc(C)[n]21)C)n1c(cc(C)[n]31)C)C
• Title of publication: CH Bond Activation of Unsaturated Hydrocarbons by a Niobium Methyl Cyclopropyl Precursor. Cyclopropyl Ring Opening and Alkyne Coupling Reaction
• Authors of publication: Oulié, Pascal; Dinoi, Chiara; Li, Chen; Sournia-Saquet, Alix; Jacob, Kane; Vendier, Laure; Etienne, Michel
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 1
• Pages of publication: 53
• a: 11.0651 ± 0.0005 Å
• b: 14.9952 ± 0.0007 Å
• c: 17.7145 ± 0.0009 Å
• α: 90°
• β: 93.684 ± 0.002°
• γ: 90°
• Cell volume: 2933.2 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No