Information card for entry 4073157

Structure parameters

• Formula: C12 H33 B9 N2 O Ti
• Calculated formula: C12 H33 B9 N2 O Ti
• SMILES: [Ti]123456(OC[C]7893[C]3%102(C[N]1(CC)CC)[BH]126[BH]6%115[BH]547[BH]479[BH]983[BH]3%102[BH]21%11[BH]654[BH]7932)N(CC)CC
• Title of publication: Synthesis, Structure, and Reactivity of [σ:η1:η5-(OCH2)(Me2NCH2)C2B9H9]Ti(NR2) (R = Me, Et)
• Authors of publication: Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 2694
• a: 14.926 ± 0.003 Å
• b: 8.031 ± 0.0016 Å
• c: 17.685 ± 0.004 Å
• α: 90°
• β: 105.44 ± 0.03°
• γ: 90°
• Cell volume: 2043.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No