Information card for entry 4107755

Structure parameters

• Formula: C22 H34 Cu N7 O3
• Calculated formula: C22 H34 Cu N7 O3
• SMILES: [Cu]12(N(=O)=O)[n]3c(C(O)(c4[n]1c(n(c4)C)C(C)C)c1[n]2c(n(c1)C)C(C)C)cn(c3C(C)C)C
• 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: 8.817 ± 0.003 Å
• b: 16.056 ± 0.005 Å
• c: 9.01 ± 0.003 Å
• α: 90°
• β: 108.558 ± 0.007°
• γ: 90°
• Cell volume: 1209.2 ± 0.7 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 2.624
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No