Information card for entry 7110137

Structure parameters

• Formula: C94 H112 O6 S4 Zr2
• Calculated formula: C94 H112 O6 S4 Zr2
• SMILES: c12ccc(cc1)c1c(O[Zr]3([O]4CCCC4)(SC4=C(S[Zr]5(Oc6c(cc(cc6c6ccc(cc6)c6c(O5)c(cc(c6)C)C(C)(C)C)C)C(C)(C)C)([O]5CCCC5)S4)S3)Oc3c(cc(cc23)C)C(C)(C)C)c(C(C)(C)C)cc(c1)C.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• 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: 9.498 ± 0.003 Å
• b: 14.156 ± 0.005 Å
• c: 16.469 ± 0.005 Å
• α: 77.889 ± 0.015°
• β: 80.28 ± 0.02°
• γ: 80.586 ± 0.014°
• Cell volume: 2115 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No