Information card for entry 4109807

Structure parameters

• Common name: [Me4N]Fe(NS3)(NO)]
• Chemical name: tetramethylammonium iron-tri-(2-thiobenzyl)aminenitrosyl
• Formula: C26 H34 Fe N3 O2 S3
• Calculated formula: C26 H34 Fe N3 O2 S3
• 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: 16.748 ± 0.002 Å
• b: 10.335 ± 0.002 Å
• c: 17.844 ± 0.002 Å
• α: 90°
• β: 114.051 ± 0.001°
• γ: 90°
• Cell volume: 2820.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No