Information card for entry 1508895

Structure parameters

• Formula: C57 H49 Cl7 Fe N6 O6
• Calculated formula: C57 H49 Cl7 Fe N6 O6
• SMILES: [Fe]123(Cl)[n]4c5=C(c6[n]3c(=C3c7n2c(C(c2[n]1c(=C(c4cc5)c1c(OCCCOc4c3cc(cc4)C(C)(C)C)ccc(c1)C(C)(C)C)cc2)c1ccc(N(=O)=O)cc1)cc7)cc6)c1ccc(N(=O)=O)cc1.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 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