Information card for entry 7008911

Structure parameters

• Formula: C54 H40 Fe2 O22 S20
• Calculated formula: C54 H30 Fe2 O22 S20
• SMILES: C1(=O)O[Fe]23([O]=C4C(O2)=[O][Fe]25(O4)(OC(=O)C(=O)O2)OC(=O)C(=O)O5)(OC(=O)C(=O)O3)OC1=O.S1C(SC=C1)=C1SC=CS1.S1C=CSC1=C1SC=CS1.c1(ccccc1)C.O.S1C(SC=C1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.c1(ccccc1)C.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: 19.777 ± 0.005 Å
• b: 13.9 ± 0.005 Å
• c: 13.457 ± 0.005 Å
• α: 90 ± 0.005°
• β: 107.4 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3530 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1861
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No