Information card for entry 7008169

Structure parameters

• Formula: C32 H48 N4 O2 Ti2
• Calculated formula: C32 H48 N4 O2 Ti2
• SMILES: C1C[N]23[C@@H]4C(CN5CC[O]1[Ti]124([N]24CC[O]1CCN1CC([C@H]2[Ti]3451Cc1ccccc1)(C)C)Cc1ccccc1)(C)C
• Title of publication: Zirconium and titanium amido complexes with 3,3-dimethyl-1,5-diaza-8-oxacyclodecane; facile C-H activation of the macrocyclic rim.
• Authors of publication: Porter, Robin M.; Danopoulos, Andreas A.; Reid, Gillian; Titcomb, Lisa R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 3
• Pages of publication: 427 - 428
• a: 9.0291 ± 0.0005 Å
• b: 10.7445 ± 0.0006 Å
• c: 15.7401 ± 0.0009 Å
• α: 90°
• β: 90.12 ± 0.01°
• γ: 90°
• Cell volume: 1526.99 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No