Information card for entry 7154284

Structure parameters

• Formula: C59 H54 Cl Fe N6 O6
• Calculated formula: C59 H54 Cl Fe N6 O6
• SMILES: [Fe]123(Cl)n4c5=C(c6[n]3c(=C3c7n2c(C(=c2[n]1c(C(=c4cc5)c1c(OCCCCCCCOc4c3cc(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: Fractional transfer of a free unpaired electron to overcome energy barriers in the formation of Fe(4+) from Fe(3+) during the core contraction of macrocycles: implication for heme distortion.
• Authors of publication: Liu, Qiuhua; Zhou, Xiaochun; Liu, Haomin; Zhang, Xi; Zhou, Zaichun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2939 - 2946
• a: 14.0827 ± 0.0012 Å
• b: 16.3185 ± 0.0017 Å
• c: 16.6591 ± 0.0018 Å
• α: 62.671 ± 0.012°
• β: 75 ± 0.02°
• γ: 71.377 ± 0.019°
• Cell volume: 3194.3 ± 0.7 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: 0.0864
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No