Information card for entry 7110133

Structure parameters

• Formula: C32 H40 Cl2 O3 Zr
• Calculated formula: C32 H40 Cl2 O3 Zr
• SMILES: [Zr]1(Cl)(Cl)(Oc2c(cc(cc2c2ccc(cc2)c2c(O1)c(cc(c2)C)C(C)(C)C)C)C(C)(C)C)[O]1CCCC1
• 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: 15.032 ± 0.002 Å
• b: 9.1927 ± 0.0015 Å
• c: 22.154 ± 0.004 Å
• α: 90°
• β: 90.733 ± 0.003°
• γ: 90°
• Cell volume: 3061.1 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No