Information card for entry 7040996

Structure parameters

• Common name: [(OEP)Fe(NO)]OTf
• Formula: C39 H48 Cl4 F3 Fe N5 O4 S
• Calculated formula: C39 H48 Cl4 F3 Fe N5 O4 S
• SMILES: [Fe]123([n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)N=O.S(=O)(=O)([O-])C(F)(F)F.ClCCl.ClCCl
• Title of publication: Over or under: hydride attack at the metal versus the coordinated nitrosyl ligand in ferric nitrosyl porphyrins.
• Authors of publication: Abucayon, E. G.; Khade, R. L.; Powell, D. R.; Shaw, M. J.; Zhang, Y.; Richter-Addo, G B
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 45
• Pages of publication: 18259 - 18266
• a: 12.424 ± 0.002 Å
• b: 13.832 ± 0.003 Å
• c: 15.083 ± 0.003 Å
• α: 100.515 ± 0.003°
• β: 112.954 ± 0.003°
• γ: 109.155 ± 0.003°
• Cell volume: 2106.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No