Information card for entry 7200333

Structure parameters

• Formula: C48 H80 Fe2 N2 S12
• Calculated formula: C48 H80 Fe2 N2 S12
• SMILES: c12c(ccs1)[S]1[Fe]3(Sc4c(S3)scc4)([S]3c4c(S[Fe]513Sc1c(S5)scc1)scc4)S2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Cation and ligand roles in the coordination of FeIII bisdithiolene complexes; the crystal structures of (BrBzPy)2[Fe(qdt)2]2 and [Fe(α-tpdt)2]22− salts
• Authors of publication: Neves, Ana Isabel Soares; Santos, Isabel Cordeiro; Belo, Dulce; Almeida, Manuel
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1046
• a: 12.593 ± 0.003 Å
• b: 13.734 ± 0.003 Å
• c: 17.69 ± 0.003 Å
• α: 90°
• β: 97.43 ± 0.011°
• γ: 90°
• Cell volume: 3033.8 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.3038
• Residual factor for significantly intense reflections: 0.1322
• Weighted residual factors for significantly intense reflections: 0.3258
• Weighted residual factors for all reflections included in the refinement: 0.3878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No