Information card for entry 7022899

Structure parameters

• Formula: C20 H27 Cl2 N Ti
• Calculated formula: C20 H27 Cl2 N Ti
• SMILES: [Ti]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(C)(C)CC#N)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)(Cl)Cl
• 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: 8.197 ± 0.0002 Å
• b: 11.4753 ± 0.0003 Å
• c: 21.1072 ± 0.0006 Å
• α: 90°
• β: 98.658 ± 0.001°
• γ: 90°
• Cell volume: 1962.78 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0333
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No