Information card for entry 4001342

Structure parameters

• Formula: C54 H56 Fe N7 O2 S32
• Calculated formula: C54 H52 Fe N7 O2 S32
• SMILES: C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N.CC[N+](CC)(CC)CC.O.O
• Title of publication: Phase Transition from Mott Insulating Phase into the Charge Ordering Phase with Molecular Deformation in Charge-Transfer Salts κ-(ET)4[M(CN)6][N(C2H5)4]·2H2O (M = CoIIIand FeIII)
• Authors of publication: Ota, Akira; Ouahab, Lahcène; Golhen, Stéphane; Yoshida, Yukihiro; Maesato, Mitsuhiko; Saito, Gunzi; Świetlik, Roman
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2455
• a: 11.2203 ± 0.0003 Å
• b: 8.8587 ± 0.0003 Å
• c: 38.0541 ± 0.0011 Å
• α: 90°
• β: 91.86 ± 0.009°
• γ: 90°
• Cell volume: 3780.5 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No