Information card for entry 4109808

Structure parameters

• Common name: Fe(PS3*)(NO)
• Chemical name: tris(3-phenyl-2-phenylthiolate)phosphine Iron nitrosyl
• Formula: C36 H24 Fe N O P S3
• Calculated formula: C36 H24 Fe N O P S3
• SMILES: [Fe]123(Sc4c([P]3(c3c(S1)c(ccc3)c1ccccc1)c1c(S2)c(ccc1)c1ccccc1)cccc4c1ccccc1)N=O
• Title of publication: Electronic Structure and FeNO Conformation of Nonheme Iron-Thiolate-NO Complexes: An Experimental and DFT Study
• Authors of publication: Jeanet Conradie; Duncan A. Quarless; Hua-Fen Hsu; Todd C. Harrop; Stephen J. Lippard; Stephen A. Koch; Abhik Ghosh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10446 - 10456
• a: 17.59 ± 0.001 Å
• b: 17.765 ± 0.001 Å
• c: 19.847 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6201.9 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 273.2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0242
• Goodness-of-fit parameter for significantly intense reflections: 2.237
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No