Information card for entry 7154281

Structure parameters

• Formula: C57 H49 Cl7 Fe N6 O6
• Calculated formula: C57 H49 Cl7 Fe N6 O6
• Title of publication: Fractional transfer of a free unpaired electron to overcome energy barriers in the formation of Fe(4+) from Fe(3+) during the core contraction of macrocycles: implication for heme distortion.
• Authors of publication: Liu, Qiuhua; Zhou, Xiaochun; Liu, Haomin; Zhang, Xi; Zhou, Zaichun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2939 - 2946
• a: 12.29 ± 0.0014 Å
• b: 14.996 ± 0.0016 Å
• c: 16.269 ± 0.002 Å
• α: 98.514 ± 0.008°
• β: 106.348 ± 0.01°
• γ: 99.374 ± 0.009°
• Cell volume: 2778.6 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0821
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No