Information card for entry 1508898

Structure parameters

• Formula: C58 H52 Cl Fe N6 O6
• Calculated formula: C58 H52 Cl Fe N6 O6
• SMILES: [Fe]123(Cl)[n]4c5=C(c6n3c(C3=c7[n]2c(C(=c2n1c(=C(c4cc5)c1cc(ccc1OCCCCCCOc1ccc(cc31)C(C)(C)C)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: 15.749 ± 0.002 Å
• b: 15.991 ± 0.002 Å
• c: 16.15 ± 0.003 Å
• α: 61.74 ± 0.02°
• β: 63.39 ± 0.02°
• γ: 62.81 ± 0.03°
• Cell volume: 3044.2 ± 1.2 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: 0.0607
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No