Information card for entry 7203318

Structure parameters

• Common name: (Ph)4As(Fe(qdt)2)
• Formula: C80 H56 As2 Fe2 N8 S8
• Calculated formula: C80 H56 As2 Fe2 N8 S8
• SMILES: [As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12c(nc3c(cccc3)n1)S[Fe]13(Sc4nc5c(nc4S3)cccc5)[S]2[Fe]23([S]1c1c(nc4c(cccc4)n1)S2)Sc1nc2c(nc1S3)cccc2.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.6406 ± 0.0012 Å
• b: 11.3943 ± 0.001 Å
• c: 15.4041 ± 0.0019 Å
• α: 100.228 ± 0.009°
• β: 91.538 ± 0.008°
• γ: 100.917 ± 0.008°
• Cell volume: 1801.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1233
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No