Information card for entry 4332373

Structure parameters

• Formula: C18 H38 Cl4 N4 O3 Ti2
• Calculated formula: C18 H38 Cl4 N4 O3 Ti2
• SMILES: C1C[NH]2CC(CN3CC[O]1[Ti]23(Cl)(Cl)O[Ti]12(Cl)(Cl)N3CC[O]2CC[NH]1CC(C3)(C)C)(C)C
• Title of publication: Titanium(IV) and Zirconium(IV) Amido Complexes Derived from the Azaoxa Macrocycle 3,3-Dimethyl-1,5-diaza-8-oxacyclodecane
• Authors of publication: Porter, Robin M.; Danopoulos, Andreas A.; Reid, Gillian
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6516 - 6522
• a: 11.5453 ± 0.0015 Å
• b: 17.8984 ± 0.0014 Å
• c: 24.843 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5133.6 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No