Information card for entry 4132529

Structure parameters

• Formula: C26 H21 Cu F8 N8 O3.5 S
• Calculated formula: C26 H21 Cu F8 N8 O3.5 S
• Title of publication: Intramolecular Hydrogen Bonding Enhances Stability and Reactivity of Mononuclear Cupric Superoxide Complexes.
• Authors of publication: Bhadra, Mayukh; Lee, Jung Yoon C.; Cowley, Ryan E.; Kim, Sunghee; Siegler, Maxime A.; Solomon, Edward I.; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 29
• Pages of publication: 9042 - 9045
• a: 16.9714 ± 0.0004 Å
• b: 25.4865 ± 0.0005 Å
• c: 30.1352 ± 0.0007 Å
• α: 113.519 ± 0.002°
• β: 94.289 ± 0.002°
• γ: 95.9659 ± 0.0017°
• Cell volume: 11790.2 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No