Information card for entry 1516410

Structure parameters

• Formula: C20 H24 Cl2 Cu N4 O6
• Calculated formula: C20 H24 Cl2 Cu N4 O6
• Title of publication: A spectroscopic investigation of a tridentate Cu-complex mimicking the tyrosine-histidine cross-link of cytochrome C oxidase.
• Authors of publication: Offenbacher, Adam; White, Kimberly N.; Sen, Indranil; Oliver, Allen G.; Konopelski, Joseph P.; Barry, Bridgette A.; Einarsdóttir, Olöf
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 20
• Pages of publication: 7407 - 7417
• a: 6.6825 ± 0.0008 Å
• b: 16.2052 ± 0.0019 Å
• c: 20.21 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2188.6 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No