Information card for entry 4064592

Structure parameters

• Formula: C31 H44 B N6 Nb
• Calculated formula: C31 H44 B N6 Nb
• SMILES: C1(CC1)[Nb]123(C(=C1C)C)(Cc1cc(cc(c1)C)C)[n]1c(C)cc(C)n1[BH](n1c(cc(C)[n]21)C)n1c(cc(C)[n]31)C
• Title of publication: Aromatic versus Benzylic CH Bond Activation of Alkylaromatics by a Transient η2-Cyclopropene Complex
• Authors of publication: Boulho, Cédric; Vendier, Laure; Etienne, Michel; Locati, Abel; Maseras, Feliu; McGrady, John E.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 3999
• a: 10.3669 ± 0.0005 Å
• b: 11.0238 ± 0.0005 Å
• c: 14.735 ± 0.0007 Å
• α: 93.515 ± 0.002°
• β: 95.803 ± 0.002°
• γ: 114.082 ± 0.002°
• Cell volume: 1519.73 ± 0.13 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0551
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No