Information card for entry 7052754

Structure parameters

• Common name: (S,S,S,S)-TMBEDT-TTF TRISPHAT
• Formula: C36 H22 Cl12 N2 O6 P S8
• Calculated formula: C36 H22 Cl12 N2 O6 P S8
• SMILES: S1C2=C(S[C@H]([C@@H]1C)C)SC(S2)=C1SC2=C(S1)S[C@H]([C@@H](S2)C)C.[P]123(Oc4c(O1)c(Cl)c(Cl)c(Cl)c4Cl)(Oc1c(O2)c(Cl)c(Cl)c(Cl)c1Cl)Oc1c(O3)c(Cl)c(Cl)c(Cl)c1Cl.CC#N.CC#N
• 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: 11.5872 ± 0.0008 Å
• b: 14.1039 ± 0.0017 Å
• c: 17.104 ± 0.002 Å
• α: 76.726 ± 0.008°
• β: 89.191 ± 0.007°
• γ: 67.221 ± 0.007°
• Cell volume: 2499.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No