Information card for entry 7101578

Structure parameters

• Formula: C72 H45 Fe N O15 S40
• Calculated formula: C72 H45 Fe N O15 S40
• SMILES: C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.[Fe]123(OC4=C(C(=O)C(=O)C4=O)O1)(OC1=C(C(=O)C(=O)C1=O)O2)OC1=C(C(=O)C(=O)C1=O)O3.c1(ccccc1)C#N
• Title of publication: A chirality-induced alpha phase and a novel molecular magnetic metal in the BEDT-TTF/ tris(croconate)ferrate(III) hybrid molecular system
• Authors of publication: C.Gomez Garcia; E.Canadell; E.Coronado; S.Curreli; P.Deplano; C.Faulmann; C.Gimemez-Saiz; M.L.Mercuri; L.Pilia; A.Serpe
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 47
• a: 19.591 ± 0.002 Å
• b: 19.395 ± 0.002 Å
• c: 12.9581 ± 0.0012 Å
• α: 103.194 ± 0.011°
• β: 102.859 ± 0.011°
• γ: 73.68 ± 0.01°
• Cell volume: 4534.1 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.2029
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.682
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No