Information card for entry 4073164

Structure parameters

• Formula: C22 H36 B9 N3 O3 Ti
• Calculated formula: C22 H36 B9 N3 O3 Ti
• SMILES: [Ti]1234567(OC[C]89%103[C]3%112(C[N]4(C)C)[BH]247[BH]7%126[BH]658[BH]58%10[BH]%1093[BH]3%114[BH]42%12[BH]765[BH]8%1034)OC(c2ccccc2)N(c2ccccc2)C(=[O]1)N(C)C
• 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: 11.9198 ± 0.0013 Å
• b: 15.0114 ± 0.0017 Å
• c: 15.7476 ± 0.0017 Å
• α: 90°
• β: 100.65 ± 0.002°
• γ: 90°
• Cell volume: 2769.2 ± 0.5 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: 0.1205
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No