Information card for entry 7022900

Structure parameters

• Formula: C32 H37 N Ti
• Calculated formula: C32 H37 N Ti
• SMILES: [Ti]123456789(N=C(CC([c]%101[cH]2[cH]3[cH]4[cH]5%10)(C)C)c1ccccc1)(c1ccccc1)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C
• Title of publication: Synthetic transformations of a pendant nitrile moiety in group 4 metallocene complexes.
• Authors of publication: Pinkas, Jiří; Císařová, Ivana; Kubišta, Jiří; Horáček, Michal; Lamač, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 7101 - 7110
• a: 13.735 ± 0.0003 Å
• b: 10.8552 ± 0.0003 Å
• c: 17.3126 ± 0.0004 Å
• α: 90°
• β: 97.84 ± 0.001°
• γ: 90°
• Cell volume: 2557.12 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No