Information card for entry 7110130

Structure parameters

• Formula: C32 H42 Cl O4 Ti
• Calculated formula: C32 H42 Cl O4 Ti
• SMILES: [Ti]12(Cl)(Oc3c(cc(cc3c3ccc(cc3)c3c(O1)c(cc(c3)C)C(C)(C)C)C)C(C)(C)C)[O](C)CC[O]2C
• 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: 26.4628 ± 0.0017 Å
• b: 11.6059 ± 0.0006 Å
• c: 19.5905 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6016.7 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No