Information card for entry 4132236

Structure parameters

• Formula: C61 H95 Cu3 K N6 O4 S
• Calculated formula: C61 H95 Cu3 K N6 O4 S
• SMILES: [Cu]12N3C(=CC(=[N]2Cc2c(c4C[N]5=C(C=C(N6[Cu]5[S]1[Cu]1N(C(=CC(=[N]1Cc(c4CC)c2CC)C)C)Cc1c(c(C6)c(c(C3)c1CC)CC)CC)C)C)CC)C)C.[K]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• 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: 23.4096 ± 0.0015 Å
• b: 13.726 ± 0.0009 Å
• c: 18.4332 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5923 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0328
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No