Information card for entry 7052752

Structure parameters

• Common name: BEDT-Trisphat
• Formula: C32 H14 Cl12 N2 O6 P S8
• Calculated formula: C32 H14 Cl12 N2 O6 P S8
• SMILES: C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.c12c(c(c(c(c1O[P]13(O2)(Oc2c(c(c(c(c2O1)Cl)Cl)Cl)Cl)Oc1c(c(c(c(c1O3)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C(#N)C.C(#N)C
• Title of publication: Radical cation salts of BEDT-TTF, enantiopure tetramethyl-BEDT-TTF, and TTF-Oxazoline (TTF-Ox) donors with the homoleptic TRISPHAT anion
• Authors of publication: Riobé, François; Piron, Flavia; Réthoré, Céline; Madalan, Augustin M.; Gómez-García, Carlos J.; Lacour, Jérôme; Wallis, John D.; Avarvari, Narcis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 2279
• a: 10.2344 ± 0.0012 Å
• b: 14.6453 ± 0.0018 Å
• c: 16.1178 ± 0.0019 Å
• α: 81.546 ± 0.014°
• β: 75.286 ± 0.014°
• γ: 79.334 ± 0.014°
• Cell volume: 2283.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.148
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.688
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No