Information card for entry 4338838

Structure parameters

• Formula: C68 H40 Cl6 Fe O16 S40
• Calculated formula: C68 H40 Cl6 Fe O16 S40
• SMILES: C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1.C1CSC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1.C12=C(C(=O)C(=O)C(=C1O[Fe]13(O2)(OC2=C(C(=O)C(=O)C(=C2O1)Cl)Cl)OC1=C(C(=O)C(=O)C(=C1O3)Cl)Cl)Cl)Cl.O.O.O.O
• Title of publication: Structural Diversity and Physical Properties of Paramagnetic Molecular Conductors Based on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) and the Tris(chloranilato)ferrate(III) Complex.
• Authors of publication: Atzori, Matteo; Pop, Flavia; Auban-Senzier, Pascale; Gómez-García, Carlos J; Canadell, Enric; Artizzu, Flavia; Serpe, Angela; Deplano, Paola; Avarvari, Narcis; Mercuri, Maria Laura
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 7028 - 7039
• a: 13.3816 ± 0.0014 Å
• b: 16.1516 ± 0.0017 Å
• c: 24.269 ± 0.002 Å
• α: 104.052 ± 0.008°
• β: 93.403 ± 0.007°
• γ: 101.751 ± 0.007°
• Cell volume: 4949 ± 0.9 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: 0.1637
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.2738
• Weighted residual factors for all reflections included in the refinement: 0.3077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No