Information card for entry 4074383

Structure parameters

• Formula: C21 H29 N O Ti
• Calculated formula: C21 H29 N O Ti
• SMILES: [Ti]123456([O]=C(N1c1c(cccc1)[c]13[c]4([c]5([cH]6[c]21C)C)C)C(C)(C)C)(C)C
• 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: 9.086 ± 0.0004 Å
• b: 10.0478 ± 0.0005 Å
• c: 11.6051 ± 0.0005 Å
• α: 77.736 ± 0.001°
• β: 80.202 ± 0.001°
• γ: 70.421 ± 0.001°
• Cell volume: 969.79 ± 0.08 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No