Information card for entry 4301525

Structure parameters

• Formula: C57 H57 Cl3 Fe N5 O17
• Calculated formula: C57 H57 Cl3 Fe N5 O17
• SMILES: [Fe]123(Cl)([OH2])[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2[n]1c(C(O)(c4cc5)c1cc(OC)c(OC)c(OC)c1)cc2)c1cc(OC)c(OC)c(OC)c1)cc3)c1cc(OC)c(OC)c(OC)c1)cc6)c1cc(OC)c(OC)c(OC)c1.ClCCl.O=N(=O)[O-]
• Title of publication: .NO2-Mediated meso-Hydroxylation of Iron(III) Porphyrin
• Authors of publication: G. J. Abhilash; Jagannath Bhuyan; Pinky Singh; Suman Maji; Kuntal Pal; Sabyasachi Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1790 - 1792
• a: 14.899 ± 0.005 Å
• b: 15.181 ± 0.005 Å
• c: 16.891 ± 0.005 Å
• α: 67.672 ± 0.005°
• β: 67.322 ± 0.005°
• γ: 81.697 ± 0.005°
• Cell volume: 3260.8 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1807
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No