Information card for entry 1542397

Structure parameters

• Formula: C44 H30 N8 O12 Zn
• Calculated formula: C44 H30 N8 O12 Zn
• SMILES: c1(ccccc1)c1cc(c2ccccc2)[n]([nH]1)[Zn]([n]1c(c2ccccc2)cc(c2ccccc2)[nH]1)(OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
• Title of publication: Pyrazole Supported Zinc(II) Benzoates as Catalysts for the Ring Opening Copolymerization of Cyclohexene Oxide and Carbon Dioxide
• Authors of publication: Lephoto, Mapudumo; Nakano, Koji; Appavoo, Divambal; Owaga, Bernard; Nozaki, Kyoko; Darkwa, James
• Journal of publication: Catalysts
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 17
• a: 13.9192 ± 0.0008 Å
• b: 13.7516 ± 0.0007 Å
• c: 21.5005 ± 0.0012 Å
• α: 90°
• β: 103.466 ± 0.001°
• γ: 90°
• Cell volume: 4002.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No