Information card for entry 4333733

Structure parameters

• Formula: C14 H8 Cl2 Fe N5 S2
• Calculated formula: C14 H8 Cl2 Fe N5 S2
• SMILES: [Fe]12(Cl)(Cl)[n]3ccsc3N=C3N1C(=Nc1scc[n]21)c1c3cccc1
• Title of publication: Iron(III) Complexes with Meridional Ligands as Functional Models of Intradiol-Cleaving Catechol Dioxygenases
• Authors of publication: Tünde Váradi; József S. Pap; Michel Giorgi; László Párkányi; Tamás Csay; Gábor Speier; József Kaizer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1559 - 1569
• a: 7.4218 ± 0.0002 Å
• b: 8.266 ± 0.0002 Å
• c: 16.1637 ± 0.0006 Å
• α: 75.587 ± 0.001°
• β: 88.931 ± 0.001°
• γ: 63.158 ± 0.001°
• Cell volume: 851.88 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0576
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No