Information card for entry 7006981

Structure parameters

• Common name: BPAIP.4HBr
• Formula: C53 H74 Br8 N10 O6
• Calculated formula: C53 H74 Br8 N10 O6
• Title of publication: Model studies of the Cu(B) site of cytochrome c oxidase utilizing a Zn(II) complex containing an imidazole-phenol cross-linked ligand.
• Authors of publication: Pesavento, Russell P.; Pratt, Derek A.; Jeffers, Jerry; van der Donk, Wilfred A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 27
• Pages of publication: 3326 - 3337
• a: 14.088 ± 0.007 Å
• b: 7.523 ± 0.004 Å
• c: 34.712 ± 0.017 Å
• α: 90°
• β: 97.751 ± 0.01°
• γ: 90°
• Cell volume: 3645 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1896
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No