Information card for entry 4116652

Structure parameters

• Common name: Fe(oximate)TDCPP.chlorobenzene.0.5heptane
• Chemical name: (fluorenoneoximato)iron(III)[5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin]. chlorobenzene.0.5heptane
• Formula: C66.5 H41 Cl9 Fe N5 O
• Calculated formula: C57 H28 Cl8 Fe N5 O
• SMILES: [Fe]123(O/N=C\4c5ccccc5c5ccccc45)[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1c(Cl)cccc1Cl)cc2)c1c(Cl)cccc1Cl)cc3)c1c(Cl)cccc1Cl)cc6)c1c(Cl)cccc1Cl
• Title of publication: Models of Nitric Oxide Synthase: Iron(III) Porphyrin-Catalyzed Oxidation of Fluorenone Oxime to Nitric Oxide and Fluorenone
• Authors of publication: Wang, Charles C.-Y.; M. Ho, Douglas; Groves, John T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Journal issue: 51
• Pages of publication: 12094 - 12103
• a: 12.5029 ± 0.0002 Å
• b: 13.0424 ± 0.0004 Å
• c: 18.9793 ± 0.0005 Å
• α: 81.7009 ± 0.001°
• β: 88.3043 ± 0.0015°
• γ: 84.2634 ± 0.0015°
• Cell volume: 3046.8 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1155
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections: 0.1681
• Weighted residual factors for significantly intense reflections: 0.149
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.325
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No