Information card for entry 4116861

Structure parameters

• Formula: C81 H89.5 B Fe2 N5 O6.75
• Calculated formula: C81 H85.5 B Fe2 N5 O6.75
• Title of publication: Synthetic Models of the Deoxy and Oxy Forms of the Non-Heme Dioxygen-Binding Protein Hemerythrin
• Authors of publication: Tadashi J. Mizoguchi; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 11022 - 11023
• a: 13.2548 ± 0.0003 Å
• b: 22.7936 ± 0.0004 Å
• c: 25.9767 ± 0.0006 Å
• α: 98.537 ± 0.001°
• β: 103.895 ± 0.001°
• γ: 100.122 ± 0.001°
• Cell volume: 7349.2 ± 0.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No