Information card for entry 4341769

Structure parameters

• Formula: C21 H20 Cu N4 O9 S
• Calculated formula: C21 H20 Cu N4 O9 S
• SMILES: [Cu]12([OH]C)([n]3c(O)cccc3c3[n]2c(O)ccc3)[n]2c(O)cccc2c2[n]1c(O)ccc2.S(=O)(=O)([O-])[O-]
• 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: 9.8706 ± 0.0004 Å
• b: 14.4492 ± 0.0006 Å
• c: 15.7778 ± 0.0006 Å
• α: 90°
• β: 93.124 ± 0.002°
• γ: 90°
• Cell volume: 2246.92 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No