Information card for entry 7203317

Structure parameters

• Common name: (tba)(Fe(qdt)2)
• Formula: C32 H44 Fe N5 S4
• Calculated formula: C32 H44 Fe N5 S4
• SMILES: c12c(nc3c(cccc3)n1)S[Fe]1(Sc3c(nc4c(cccc4)n3)S1)S2.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: [Fe(qdt)<small>₂</small>]<small>⁻</small> salts; an undimerised Fe<small>^III</small> bisdithiolene complex stabilised by cation interactions
• Authors of publication: D. Simão; J. A. Ayllón; S. Rabaça; M. J. Figueira; I. C. Santos; R. T. Henriques; M. Almeida
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 658
• a: 22.29 ± 0.003 Å
• b: 8.5089 ± 0.0009 Å
• c: 19.112 ± 0.002 Å
• α: 90 ± 0.005°
• β: 107.798 ± 0.012°
• γ: 90 ± 0.005°
• Cell volume: 3451.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1572
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No