Information card for entry 7200335

Structure parameters

• Formula: C32 H48 Fe2 N2 S12
• Calculated formula: C32 H48 Fe2 N2 S12
• 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: 12.5925 ± 0.0006 Å
• b: 11.089 ± 0.0005 Å
• c: 16.2457 ± 0.0008 Å
• α: 90°
• β: 106.464 ± 0.003°
• γ: 90°
• Cell volume: 2175.51 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No