Information card for entry 7036962

Structure parameters

• Formula: C49 H39 Cl2 Fe N6 O2
• Calculated formula: C49 H39 Cl2 Fe N6 O2
• 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: 9.7262 ± 0.0015 Å
• b: 13.217 ± 0.002 Å
• c: 17.511 ± 0.003 Å
• α: 95.746 ± 0.003°
• β: 105.162 ± 0.003°
• γ: 100.15 ± 0.004°
• Cell volume: 2113.2 ± 0.6 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: 0.0724
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No