Information card for entry 4086867

Structure parameters

• Formula: C32 H42 B Fe N6 Nb
• Calculated formula: C32 H42 B Fe N6 Nb
• SMILES: C1(CC1)[Nb]123([C](#[C]1C)C)([c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]%10[cH]9[cH]8[cH]14)[n]1c(C)cc(C)n1[BH](n1c(cc(C)[n]21)C)n1c(cc(C)[n]31)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: 11.4037 ± 0.001 Å
• b: 15.838 ± 0.0013 Å
• c: 19.2775 ± 0.0016 Å
• α: 90°
• β: 105.849 ± 0.004°
• γ: 90°
• Cell volume: 3349.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No