Information card for entry 7052755

Structure parameters

• Common name: (R,R,R,R)-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.N#CC.N#CC
• 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: 11.59 ± 0.0007 Å
• b: 14.1051 ± 0.0009 Å
• c: 17.1138 ± 0.0008 Å
• α: 76.714 ± 0.004°
• β: 89.17 ± 0.004°
• γ: 67.16 ± 0.005°
• Cell volume: 2500.6 ± 0.3 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: 0.134
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No