Information card for entry 4335399

Structure parameters

• Formula: C110 H96 Fe N5 O9.5
• Calculated formula: C108 H92 Fe N5 O9
• SMILES: [Fe]123(N=O)[n]4c5C(=c6n1c(=C(c1[n]2c(=C(c2n3c(C(=c4cc5)c3c(Oc4cc(cc(c4)C)C)cccc3Oc3cc(cc(c3)C)C)cc2)c2c(Oc3cc(cc(c3)C)C)cccc2Oc2cc(cc(c2)C)C)cc1)c1c(Oc2cc(cc(c2)C)C)cccc1Oc1cc(cc(c1)C)C)cc6)c1c(Oc2cc(cc(c2)C)C)cccc1Oc1cc(cc(c1)C)C
• Title of publication: Electronic Structure and Biologically Relevant Reactivity of Low-Spin {FeNO}8 Porphyrin Model Complexes: New Insight from a Bis-Picket Fence Porphyrin
• Authors of publication: Lauren E. Goodrich; Saikat Roy; E. Ercan Alp; Jiyong Zhao; Michael Y. Hu; Nicolai Lehnert
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7766 - 7780
• a: 12.8567 ± 0.0003 Å
• b: 23.8554 ± 0.0006 Å
• c: 29.412 ± 0.002 Å
• α: 80.356 ± 0.006°
• β: 86.579 ± 0.006°
• γ: 84.793 ± 0.006°
• Cell volume: 8847.4 ± 0.7 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No