Information card for entry 4317556

Structure parameters

• Formula: C29 H21 Cl4 N3 O4 Zn
• Calculated formula: C29 H21 Cl4 N3 O4 Zn
• SMILES: [Zn]1([n]3ccccc3)([n]3ccccc3)([n]3ccccc3)(OC(=O)c3c(Cl)cccc3Cl)OC(=[O]1)c1c(Cl)cccc1Cl
• Title of publication: Solid-State Structures of Zinc(II) Benzoate Complexes. Catalyst Precursors for the Coupling of Carbon Dioxide and Epoxides
• Authors of publication: Donald J. Darensbourg; Jacob R. Wildeson; Jason C. Yarbrough
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 973 - 980
• a: 14.688 ± 0.017 Å
• b: 9.213 ± 0.01 Å
• c: 22.59 ± 0.03 Å
• α: 90°
• β: 106.76 ± 0.02°
• γ: 90°
• Cell volume: 2927 ± 6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.2153
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No