Information card for entry 4067136

Structure parameters

• Formula: C10 H15 B N Ti
• Calculated formula: C10 H15 B N Ti
• SMILES: [Ti]123456789([cH]%10[cH]3[cH]2[cH]1[cH]4%10)([cH]1[cH]8[cH]6[cH]7[cH]51)[NH2][BH2][H]9
• Title of publication: Structure and Bonding of Titanocene Amidoborane Complexes: A Common Bonding Motif with Their β-Agostic Organometallic Counterparts
• Authors of publication: Wolstenholme, David J.; Traboulsee, Kyle T.; Decken, Andreas; McGrady, G. Sean
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5769
• a: 9.4046 ± 0.0011 Å
• b: 9.6243 ± 0.0011 Å
• c: 22.776 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2061.5 ± 0.4 ų
• Cell temperature: 198 ± 1 K
• Ambient diffraction temperature: 198 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No