Information card for entry 4341770

Structure parameters

• Formula: C22 H22 Cu N4 O6
• Calculated formula: C22 H22 Cu N4 O6
• SMILES: c1(cccc2c3cccc(=O)n3[Cu]3([n]12)[n]1c(cccc1c1cccc(=O)n31)O)O.OC.CO
• 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: 19.4356 ± 0.0008 Å
• b: 7.8781 ± 0.0003 Å
• c: 15.6246 ± 0.0006 Å
• α: 90°
• β: 119.325 ± 0.002°
• γ: 90°
• Cell volume: 2085.8 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No