Information card for entry 4310774

Structure parameters

• Formula: C17 H21 Fe N6 S3
• Calculated formula: C17 H21 Fe N6 S3
• SMILES: [Fe]12(SC)(N(N=C(SC)N1)c1ccccc1)N(N=C(SC)N2)c1ccccc1
• Title of publication: N,N-Coordinated π Radical Anions of S-Methyl-1-phenyl-isothiosemicarbazide in Two Five-Coordinate Ferric Complexes [FeIII(LMe.)2X] (X = CH3S-, Cl-)
• Authors of publication: Sebastien Blanchard; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2324 - 2329
• a: 9.5163 ± 0.0004 Å
• b: 9.6966 ± 0.0004 Å
• c: 22.3302 ± 0.0008 Å
• α: 90°
• β: 98.5 ± 0.01°
• γ: 90°
• Cell volume: 2037.9 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0277
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No