Information card for entry 7008910

Structure parameters

• Formula: C54 H36 Fe2 O28 S28
• Calculated formula: C54 H28 Fe2 O28 S28
• SMILES: C1=CSC(S1)=C1SC=CS1.[Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.C1(SC=CS1)=C1SC=CS1.C1(SC=CS1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.O.O.[Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.C1(SC=CS1)=C1SC=CS1.C1(SC=CS1)=C1SC=CS1.C1(SC=CS1)=C1SC=CS1.O.O
• Title of publication: Charge transfer salts of tetrathiafulvalene derivatives with magnetic iron(III) oxalate complexes: [TTF]7[Fe(ox)3]2·4H2O, [TTF]5[Fe2(ox)5]·2PhMe·2H2O and [TMTTF]4[Fe2(ox)5]· PhCN·4H2O (TMTTF = tetramethyltetrathiafulvalene) †
• Authors of publication: Coronado, Eugenio; Galán-Mascarós, José R.; Gómez-García, Carlos J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 205
• a: 10.487 ± 0.002 Å
• b: 21.118 ± 0.011 Å
• c: 17.514 ± 0.002 Å
• α: 90°
• β: 94.56 ± 0.02°
• γ: 90°
• Cell volume: 3866 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1492
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No