Information card for entry 4000026

Structure parameters

• Chemical name: Bis(ethylenedithio)tetrathiafulvalenium pentafluorothiofluoromethylsulfonate
• Formula: C21 H17 F6 O3 S18
• Calculated formula: C21 H17 F6 O3 S18
• SMILES: C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.FC(S(F)(F)(F)(F)F)S(=O)(=O)[O-]
• Title of publication: Comparison of the Crystal and Electronic Structures of Three 2:1 Salts of the Organic Donor Molecule BEDT-TTF with Pentafluorothiomethylsulfonate Anions SF~5~CH~2~SO~3~^-^, SF~5~CHFSO~3~^-^, and SF~5~CF~2~SO~3~^-^
• Authors of publication: Ward, Brian H.; Schlueter, John A.; Geiser, Urs; Wang, H. Hau; Morales, Emilio; Parakka, James P.; Thomas, Seddon Y.; Williams, Jack M.; Nixon, Paul G.; Winter, R. W.; Gard, Gary L.; Koo, H.-J.; Whangbo, M.-H.
• Journal of publication: Chemistry of Materials
• Year of publication: 2000
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 343 - 351
• a: 8.7965 ± 0.0002 Å
• b: 11.7264 ± 0.0002 Å
• c: 17.5763 ± 0.0004 Å
• α: 95.893 ± 0.001°
• β: 90.178 ± 0.001°
• γ: 102.286 ± 0.001°
• Cell volume: 1761.55 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No