Information card for entry 7110134

Structure parameters

• Formula: C44 H64 O6 Zr
• Calculated formula: C44 H64 O6 Zr
• SMILES: [Zr]12345(Oc6c(cc(cc6[C]62=[CH]3[CH]4=[C]5(C=C6)c2c(O1)c(cc(c2)C)C(C)(C)C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• 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: 24.091 ± 0.006 Å
• b: 9.788 ± 0.002 Å
• c: 16.906 ± 0.004 Å
• α: 90°
• β: 96.277 ± 0.005°
• γ: 90°
• Cell volume: 3962.6 ± 1.6 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: 0.1252
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No