Information card for entry 4307664

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([O]=C4C(C(=O)C(=O)C4=O)=[O]1)([O]=C1C(C(=O)C(=O)C1=O)=[O]2)[O]=C1C(C(=O)C(=O)C1=O)=[O]3.c1(ccccc1)C#N
• Title of publication: New BEDT-TTF/[Fe(C5O5)3]3-Hybrid System: Synthesis, Crystal Structure, and Physical Properties of a Chirality-Induced α Phase and a Novel Magnetic Molecular Metal
• Authors of publication: Eugenio Coronado; Simona Curreli; Carlos Giménez-Saiz; Carlos J. Gómez-García; Paola Deplano; Maria Laura Mercuri; Angela Serpe; Luca Pilia; Christophe Faulmann; Enric Canadell
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4446 - 4457
• 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: 4533.9 ± 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