Information card for entry 4315004

Structure parameters

• Formula: C31 H30 Cl6 N2 Ti
• Calculated formula: C31 H30 Cl6 N2 Ti
• SMILES: [Ti]1(Cl)(Cl)(Cl)(Cl)[N](=C2C(=[N]1c1c(cc(cc1C)C)C)c1cccc3cccc2c13)c1c(cc(cc1C)C)C.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: 19.5926 ± 0.0016 Å
• b: 18.4456 ± 0.0015 Å
• c: 8.7253 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3153.3 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No