Information card for entry 7110136

Structure parameters

• Formula: C83 H105 O12.5 Zr2
• Calculated formula: C81 H88 O12 Zr2
• 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: 17.785 ± 0.002 Å
• b: 14.4383 ± 0.0019 Å
• c: 29.83 ± 0.004 Å
• α: 90°
• β: 95.8792 ± 0.0019°
• γ: 90°
• Cell volume: 7619.6 ± 1.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.1332
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2322
• Weighted residual factors for all reflections included in the refinement: 0.2712
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No