Information card for entry 4073162

Structure parameters

• Formula: C22 H35 B9 N2 O2 Ti
• Calculated formula: C22 H35 B9 N2 O2 Ti
• SMILES: [Ti]1234567(OC[C]89%104[C]4%113(C[N]1(C)C)[BH]135[BH]5%127[BH]769[BH]689[BH]8%104[BH]4%113[BH]31%12[BH]576[BH]8943)OC(=C(c1ccccc1)c1ccccc1)[N]2(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: 13.9864 ± 0.0014 Å
• b: 12.4465 ± 0.0013 Å
• c: 16.0656 ± 0.0016 Å
• α: 90°
• β: 110.291 ± 0.002°
• γ: 90°
• Cell volume: 2623.2 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No