Information card for entry 1508900

Structure parameters

• Formula: C60 H56 Cl Fe N6 O6
• Calculated formula: C60 H56 Cl Fe N6 O6
• SMILES: [Fe]123(Cl)[n]4c5=C6c7n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(N(=O)=O)cc1)cc2)c1c(OCCCCCCCCOc2c6cc(cc2)C(C)(C)C)ccc(c1)C(C)(C)C)cc3)c1ccc(N(=O)=O)cc1)cc7
• 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: 15.2 ± 0.0013 Å
• b: 16.065 ± 0.0015 Å
• c: 16.305 ± 0.0016 Å
• α: 115.096 ± 0.008°
• β: 116.65 ± 0.001°
• γ: 94.005 ± 0.004°
• Cell volume: 3051.7 ± 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: 0.0868
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No