Information card for entry 1519425

Structure parameters

• Formula: C36 H34 Cu2 N8 O6
• Calculated formula: C36 H34 Cu2 N8 O6
• SMILES: [Cu]123[N](Cc4[n]1c(O)ccc4)(Cc1[n]2c(O)ccc1)Cc1n([Cu]24[N](Cc5[n]2c(O)ccc5)(Cc2[n]4c(O)ccc2)Cc2n3c(=O)ccc2)c(=O)ccc1
• Title of publication: Nitrite reduction by copper through ligand-mediated proton and electron transfer
• Authors of publication: Moore, Cameron M.; Szymczak, Nathaniel K.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3373
• a: 14.1161 ± 0.0003 Å
• b: 15.8051 ± 0.0011 Å
• c: 14.538 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3243.5 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No