Information card for entry 4341772

Structure parameters

• Formula: C13 H16 Cu N2 O7 S
• Calculated formula: C13 H16 Cu N2 O7 S
• SMILES: [Cu]12(OS(=O)(=O)O1)[n]1c(OC)cccc1c1[n]2c(OC)ccc1.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: 7.4373 ± 0.0003 Å
• b: 12.624 ± 0.0004 Å
• c: 16.1475 ± 0.0006 Å
• α: 90°
• β: 90.709 ± 0.002°
• γ: 90°
• Cell volume: 1515.95 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No