Information card for entry 1520578

Structure parameters

• Formula: C56 H57 Cu3 N38 O22.5
• Calculated formula: C56 H56 Cu3 N38 O22.5
• SMILES: [Cu]1234([n]5[n]([Cu]([OH2])([OH2])([n]6[n]1cn(c6)c1ncccc1)([n]1[n]2cn(c1)c1ncccc1)[n]1ncn(c1)c1ncccc1)cn(c5)c1ncccc1)[n]1[n]([Cu]([OH2])([OH2])([n]2[n]3cn(c2)c2ncccc2)([n]2[n]4cn(c2)c2ncccc2)[n]2ncn(c2)c2ncccc2)cn(c1)c1ncccc1.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O
• Title of publication: Re-evaluating selectivity as a determining factor in peroxidative methane oxidation by multimetallic copper complexes
• Authors of publication: Palomas, David; Kalamaras, Christos; Haycock, Peter; White, Andrew J. P.; Hellgardt, Klaus; Horton, Andrew; Crimmin, Mark R.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 4108
• a: 14.1016 ± 0.0005 Å
• b: 14.4022 ± 0.0006 Å
• c: 20.4554 ± 0.0009 Å
• α: 94.939 ± 0.004°
• β: 95.386 ± 0.003°
• γ: 119.157 ± 0.004°
• Cell volume: 3570.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No