Information card for entry 4074379

Structure parameters

• Formula: C18 H21 Cl4 N Ti
• Calculated formula: C18 H21 Cl4 N Ti
• SMILES: [Ti]1234(Cl)(Cl)(Cl)[c]5([c]4([cH]3[cH]2[c]15C)C)c1c(/N=C(\Cl)C(C)(C)C)cccc1
• Title of publication: Phenylene-Bridged Cp/Carboxamide Ligands for Titanium Complexes of Various Binding Modes and Their Ethylene/1-Octene Copolymerization
• Authors of publication: Joung, Ui Gab; Wu, Chun Ji; Lee, Sang Hoon; Lee, Choong Hoon; Lee, Eun Jung; Han, Won-Sik; Kang, Sang Ook; Lee, Bun Yeoul
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5122
• a: 16.3487 ± 0.0009 Å
• b: 7.8575 ± 0.0004 Å
• c: 17.2294 ± 0.0009 Å
• α: 90°
• β: 108.447 ± 0.001°
• γ: 90°
• Cell volume: 2099.56 ± 0.19 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No