Information card for entry 7036963

Structure parameters

• Formula: C58 H47 Fe N7 O5
• Calculated formula: C58 H47 Fe N7 O5
• SMILES: [Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(OC)cc1)cc2)c1ccc(OC)cc1)cc3)c1ccc(OC)cc1)cc6)c1ccc(OC)cc1)([N](=O)c1ccccc1)[n]1cn(cc1)C
• Title of publication: Six-coordinate ferric porphyrins containing bidentate N-t-butyl-N-nitrosohydroxylaminato ligands: structure, magnetism, IR spectroelectrochemisty, and reactivity.
• Authors of publication: Xu, Nan; Christian, Jonathan H.; Dalal, Naresh S.; Abucayon, Erwin G.; Lingafelt, Colin; Powell, Douglas R.; Richter-Addo, George B
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20121 - 20130
• a: 9.8358 ± 0.0013 Å
• b: 11.9775 ± 0.0016 Å
• c: 23.149 ± 0.003 Å
• α: 81.837 ± 0.002°
• β: 79.205 ± 0.002°
• γ: 74.975 ± 0.002°
• Cell volume: 2574.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No