Information card for entry 4071349

Structure parameters

• Formula: C35 H48 Cl2 N4 Ti
• Calculated formula: C35 H48 Cl2 N4 Ti
• SMILES: c1(c(cccc1C(C)C)C(C)C)N=[Ti](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([NH](C)C)(Cl)Cl
• Title of publication: Routes to New N-Heterocyclic Carbene Titanium(IV) Imido Complexes
• Authors of publication: Lorber, Christian; Vendier, Laure
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 2774
• a: 13.2517 ± 0.0005 Å
• b: 42.872 ± 0.002 Å
• c: 13.2474 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7526.2 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No