Information card for entry 1508896

Structure parameters

• Formula: C56 H48 Cl Fe N6 O6
• Calculated formula: C56 H48 Cl Fe N6 O6
• SMILES: [Fe]123(Cl)n4c5=C(c6[n]3c(=C3c7n2c(C(=c2[n]1c(C(=c4cc5)c1c(OCCCCOc4c3cc(cc4)C(C)(C)C)ccc(c1)C(C)(C)C)cc2)c1ccc(N(=O)=O)cc1)cc7)cc6)c1ccc(N(=O)=O)cc1
• 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: 14.527 ± 0.0013 Å
• b: 30.638 ± 0.003 Å
• c: 12.3382 ± 0.001 Å
• α: 90°
• β: 97.26 ± 0.006°
• γ: 90°
• Cell volume: 5447.4 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2143
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No