Information card for entry 4107756

Structure parameters

• Formula: C16 H22 Cu N7 O2
• Calculated formula: C26 H40 Cu N11 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: 18.196 ± 0.003 Å
• b: 13.135 ± 0.002 Å
• c: 7.773 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1857.8 ± 0.5 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.729
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No