Information card for entry 4341771

Structure parameters

• Formula: C48 H48 Cu3 N14 O26
• Calculated formula: C48 H48 Cu3 N14 O26
• SMILES: c1(cccc2[n]1[Cu]1([n]3c(OC)cccc3c3[n]1c(OC)ccc3)([n]1c2cccc1OC)ON(=O)=O)OC.N(=O)(=O)O[Cu](ON(=O)=O)(ON(=O)=O)ON(=O)=O.c1(cccc2c3cccc([n]3[Cu]3([n]12)([n]1c(OC)cccc1c1[n]3c(OC)ccc1)ON(=O)=O)OC)OC
• Title of publication: Studies of the Pathways Open to Copper Water Oxidation Catalysts Containing Proximal Hydroxy Groups During Basic Electrocatalysis.
• Authors of publication: Gerlach, Deidra L.; Bhagan, Salome; Cruce, Alex A.; Burks, Dalton B.; Nieto, Ismael; Truong, Hai T.; Kelley, Steven P.; Herbst-Gervasoni, Corey J; Jernigan, Katherine L.; Bowman, Michael K.; Pan, Shanlin; Zeller, Matthias; Papish, Elizabeth T.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141203162841007
• a: 10.8 ± 0.004 Å
• b: 11.765 ± 0.004 Å
• c: 12.475 ± 0.005 Å
• α: 67.278 ± 0.005°
• β: 74.688 ± 0.005°
• γ: 77.286 ± 0.005°
• Cell volume: 1397.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0538
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No