Information card for entry 4073163

Structure parameters

• Formula: C15 H30 B9 N3 O2 Ti
• Calculated formula: C15 H30 B9 N3 O2 Ti
• SMILES: [Ti]1234567(OC[C]89%102[C]2%111(C[N]4(C)C)[BH]143[BH]3%127[BH]769[BH]689[BH]8%102[BH]2%114[BH]41%12[BH]376[BH]8924)OC(N(C)C)=[N]5c1ccccc1
• 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: 11.325 ± 0.002 Å
• b: 11.754 ± 0.002 Å
• c: 18.389 ± 0.004 Å
• α: 90°
• β: 104.76 ± 0.03°
• γ: 90°
• Cell volume: 2367.1 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No