Information card for entry 4074571

Structure parameters

• Formula: C21 H47 B9 N4 O Ti
• Calculated formula: C21 H47 B9 N4 O Ti
• SMILES: [Ti]1234567(OC[C]89%107[BH]7%113[BH]3%124[BH]4%135[BH]5%14%12[BH]%12%113[BH]3%107[BH]7%109[BH]45([BH]%14%1237)[C]68%13%10C[N]1(C)C)[N](=C(N(C)C)N2C1CCCCC1)C1CCCCC1
• Title of publication: Guanylation of Amines Catalyzed by a Half-Sandwich Titanacarborane Amide Complex
• Authors of publication: Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 5515
• a: 9.799 ± 0.002 Å
• b: 11.521 ± 0.002 Å
• c: 14.453 ± 0.003 Å
• α: 100.07 ± 0.03°
• β: 105.59 ± 0.03°
• γ: 104.93 ± 0.03°
• Cell volume: 1465.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No