Information card for entry 7110131

Structure parameters

• Formula: C76 H84 N6 O4 Ti2
• Calculated formula: C76 H84 N6 O4 Ti2
• SMILES: c12ccc(cc1)c1c(O[Ti]([N]#[N][Ti]3([n]4ccccc4)([n]4ccccc4)Oc4c(cc(cc4c4ccc(cc4)c4c(O3)c(cc(c4)C)C(C)(C)C)C)C(C)(C)C)([n]3ccccc3)([n]3ccccc3)Oc3c(cc(cc23)C)C(C)(C)C)c(cc(c1)C)C(C)(C)C
• Title of publication: Synthesis of titanium and zirconium complexes supported by a p-terphenoxide ligand and their reactions with N2, CO2 and CS2
• Authors of publication: Takashi Kurogi; Yutaka Ishida; Hiroyuki Kawaguchi
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11755
• a: 22.533 ± 0.005 Å
• b: 50.714 ± 0.011 Å
• c: 11.285 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12896 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No