Information card for entry 4067531

Structure parameters

• Formula: C34 H31 Cl N4 O Ti
• Calculated formula: C34 H31 Cl N4 O Ti
• SMILES: [Ti]123456(Cl)(OC(=N\c7c(cccc7C(C)C)C(C)C)/c7c8[n]1c(c1n2c2c(n1)cccc2)ccc8ccc7)[cH]1[cH]3[cH]5[cH]6[cH]41
• Title of publication: Syntheses, Characterization, and the Ethylene (Co-)Polymerization Screening of 2-Benzimidazolyl-N-phenylquinoline-8-carboxamide Half-Titanocene Chlorides
• Authors of publication: Sun, Wen-Hua; Liu, Shaofeng; Zhang, Wenjuan; Zeng, Yanning; Wang, Deligeer; Liang, Tongling
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 732
• a: 10.81 ± 0.002 Å
• b: 11.8 ± 0.002 Å
• c: 13.651 ± 0.003 Å
• α: 64.58 ± 0.03°
• β: 85.28 ± 0.03°
• γ: 72.27 ± 0.03°
• Cell volume: 1495.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No