Information card for entry 7200334

Structure parameters

• Formula: C56 H38 Br2 Fe2 N10 S8
• Calculated formula: C56 H38 Br2 Fe2 N10 S8
• SMILES: c12c(nc3c(cccc3)n1)S[Fe]13(S2)Sc2nc4c(nc2[S]1[Fe]12(Sc5c(nc6c(cccc6)n5)S1)Sc1nc5c(nc1[S]32)cccc5)cccc4.Brc1ccc(cc1)C[n+]1ccccc1.[n+]1(ccccc1)Cc1ccc(Br)cc1
• 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: 7.3129 ± 0.0004 Å
• b: 11.4865 ± 0.0007 Å
• c: 17.0461 ± 0.0011 Å
• α: 100.625 ± 0.003°
• β: 98.672 ± 0.003°
• γ: 106.991 ± 0.003°
• Cell volume: 1313.6 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No