Information card for entry 4332376

Structure parameters

• Formula: C17 H39 Cl N4 O Zr
• Calculated formula: C17 H39 Cl N4 O Zr
• SMILES: [Zr]12(Cl)([O]3CCN1CC(C[NH]2CC3)(C)C)(N(CC)CC)N(CC)CC
• 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: 13.485 ± 0.005 Å
• b: 19.862 ± 0.005 Å
• c: 16.344 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4378 ± 2 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: 0.1215
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No