Information card for entry 4319943

Structure parameters

• Formula: C31 H16 Fe0.5 N4 S12
• Calculated formula: C31 H16 Fe0.5 N4 S12
• Title of publication: Hybrid Molecular Materials Based upon Organic π-Electron Donors and Metal Complexes. Radical Salts of Bis(ethylenethia)tetrathiafulvalene (BET-TTF) with the Octahedral Anions Hexacyanoferrate(III) and Nitroprusside. The First Kappa Phase in the BET-TTF Family
• Authors of publication: Miguel Clemente-León; Eugenio Coronado; José R. Galán-Mascarós; Carlos Giménez-Saiz; Carlos J. Gómez-García; Elisabet Ribera; José Vidal-Gancedo; Concepció Rovira; E. Canadell; Vladimir Laukhin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3526 - 3533
• a: 38.867 ± 0.007 Å
• b: 8.438 ± 0.008 Å
• c: 11.239 ± 0.006 Å
• α: 90°
• β: 90.994 ± 0.009°
• γ: 90°
• Cell volume: 3685 ± 4 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: 0.2131
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No