Information card for entry 1508897

Structure parameters

• Formula: C57 H50 Cl Fe N6 O6
• Calculated formula: C57 H50 Cl Fe N6 O6
• Title of publication: Conversion of Electron Configuration of Iron Ion through Core Contraction of Porphyrin: Implications for Heme Distortion.
• Authors of publication: Zhou, Zaichun; Liu, Qiuhua; Yan, Ziqiang; Long, Ge; Zhang, Xi; Cao, Chenzhong; Jiang, Rongqing
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 606 - 609
• a: 15.923 ± 0.0014 Å
• b: 16.738 ± 0.0015 Å
• c: 22.371 ± 0.002 Å
• α: 91.302 ± 0.013°
• β: 93.701 ± 0.008°
• γ: 90.604 ± 0.006°
• Cell volume: 5947.9 ± 0.9 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: 0.1038
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2547
• Weighted residual factors for all reflections included in the refinement: 0.2699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No