Information card for entry 4315005

Structure parameters

• Formula: C36 H41 Cl6 N3 Ti
• Calculated formula: C36 H41 Cl6 N3 Ti
• SMILES: [Ti]1(Cl)(Cl)([N](=C2C(=[N]1c1c(cc(cc1C)C)C)c1cccc3cccc2c13)c1c(cc(cc1C)C)C)=NC(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Steric Control of Coordination Geometry in Titanium-Imido Complexes of N,N'-bis(arylimino)acenaphthylene Ligands
• Authors of publication: Kensha Marie Clark; Joseph W. Ziller; Alan F. Heyduk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2222 - 2231
• a: 10.7937 ± 0.0014 Å
• b: 12.3268 ± 0.0016 Å
• c: 15.0167 ± 0.0019 Å
• α: 90°
• β: 105.631 ± 0.002°
• γ: 90°
• Cell volume: 1924.1 ± 0.4 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No