Information card for entry 4076094

Structure parameters

• Formula: C16 H21 N O Ti
• Calculated formula: C16 H21 N O Ti
• SMILES: [Ti]123456([O](c7c(N1C([c]12[cH]3[cH]4[cH]5[cH]61)C)cccc7)C)(C)C
• Title of publication: Synthesis, Structural Features, and Formation of Organometallic Derivates of C1-Bridged Cp/Amido Titanium and Zirconium “CpCN-Constrained Geometry” Systems
• Authors of publication: Wang, Cun; Erker, Gerhard; Kehr, Gerald; Wedeking, Katrin; Fröhlich, Roland
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4760
• a: 8.889 ± 0.001 Å
• b: 8.988 ± 0.001 Å
• c: 10.515 ± 0.001 Å
• α: 111.86 ± 0.01°
• β: 94.71 ± 0.01°
• γ: 104.14 ± 0.01°
• Cell volume: 741.95 ± 0.16 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No