Information card for entry 7052753

Structure parameters

• Common name: [{(R/S)-EDT-TTF-oxazoline}Trisphat]
• Formula: C32 H14 Cl12 N2 O7 P S6
• Calculated formula: C32 H14 Cl12 N2 O7 P S6
• SMILES: S1C(=CSC1=C1SC2=C(S1)SCCS2)C1=NC(CO1)C.[P]123(Oc4c(Cl)c(Cl)c(Cl)c(Cl)c4O1)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3.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: 11.742 ± 0.0008 Å
• b: 12.2491 ± 0.0008 Å
• c: 16.3553 ± 0.0012 Å
• α: 96.874 ± 0.008°
• β: 101.997 ± 0.008°
• γ: 104.32 ± 0.007°
• Cell volume: 2192.9 ± 0.3 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: 0.1562
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No