Information card for entry 7701174

Structure parameters

• Formula: C40 H62 Cl2 N2 Ti
• Calculated formula: C40 H62 Cl2 N2 Ti
• Title of publication: Synthesis, structure and DFT calculations of mononuclear cyclic (alkyl)(amino) carbene supported titanium(ii) complexes.
• Authors of publication: Ma, Wangyang; Zhang, Jing-Xuan; Lin, Zhenyang; Tilley, T. Don; Ye, Qing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 40
• Pages of publication: 14962 - 14965
• a: 13.2202 ± 0.0018 Å
• b: 17.655 ± 0.002 Å
• c: 17.168 ± 0.003 Å
• α: 90°
• β: 108.957 ± 0.005°
• γ: 90°
• Cell volume: 3789.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No