Information card for entry 4517431

Structure parameters

• Formula: C37 H51 Cl F3 N7 O3 S Zn
• Calculated formula: C37 H51 Cl F3 N7 O3 S Zn
• Title of publication: Catalytic Perchlorate Reduction Using Iron: Mechanistic Insights and Improved Catalyst Turnover
• Authors of publication: Drummond, Michael J.; Miller, Tabitha J.; Ford, Courtney L.; Fout, Alison R.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 3175 - 3182
• a: 12.4934 ± 0.0003 Å
• b: 24.7612 ± 0.0006 Å
• c: 13.0442 ± 0.0003 Å
• α: 90°
• β: 95.7511 ± 0.0013°
• γ: 90°
• Cell volume: 4014.93 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No