Information card for entry 4107758

Structure parameters

• Formula: C28 H46 Cu N7 O2
• Calculated formula: C28 H46 Cu N7 O2
• Title of publication: Effect of a Tridentate Ligand on the Structure, Electronic Structure, and Reactivity of the Copper(I) Nitrite Complex: Role of the Conserved Three-Histidine Ligand Environment of the Type-2 Copper Site in Copper-Containing Nitrite Reductases
• Authors of publication: Masato Kujime; Chiemi Izumi; Masaaki Tomura; Masahiko Hada; Hiroshi Fujii
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6088 - 6098
• a: 9.9013 ± 0.0015 Å
• b: 16.451 ± 0.002 Å
• c: 20.166 ± 0.003 Å
• α: 90°
• β: 109.61 ± 0.03°
• γ: 90°
• Cell volume: 3094.2 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0868
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No