Information card for entry 4132235

Structure parameters

• Formula: C59 H91 Cu3 K N6 O3.5 Se
• Calculated formula: C59 H91 Cu3 K N6 O3.5 Se
• Title of publication: Countercations and Solvent Influence CO₂ Reduction to Oxalate by Chalcogen-Bridged Tricopper Cyclophanates.
• Authors of publication: Cook, Brian J.; Di Francesco, Gianna N.; Abboud, Khalil A.; Murray, Leslie J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 17
• Pages of publication: 5696 - 5700
• a: 23.631 ± 0.002 Å
• b: 13.8788 ± 0.0013 Å
• c: 18.5349 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6078.9 ± 1 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No