Information card for entry 4073161

Structure parameters

• Formula: C17 H42 B9 N3 O S Ti
• Calculated formula: C17 H42 B9 N3 O S Ti
• SMILES: [Ti]1234567(SC(=[N]2CCCC)N(CC)CC)OC[C]2894[C]4%103(C[N]1(CC)CC)[BH]135[BH]5%117[BH]762[BH]269[BH]984[BH]4%103[BH]31%11[BH]572[BH]6943
• 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: 10.108 ± 0.002 Å
• b: 16.169 ± 0.003 Å
• c: 17.22 ± 0.003 Å
• α: 99.89 ± 0.03°
• β: 95.6 ± 0.03°
• γ: 92.94 ± 0.03°
• Cell volume: 2752.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No