Information card for entry 7052170

Structure parameters

• Common name: ((R/S)-EDT-TTF(SMe)-oxazoline)4(Mo6Cl14)
• Formula: C52 H52 Cl14 Mo6 N4 O4 S28
• Calculated formula: C52 H52 Cl14 Mo6 N4 O4 S28
• SMILES: C1(=NC(CO1)C)C1=C(SC(S1)=C1SC2=C(S1)SCCS2)SC.N1=C(OCC1C)C1=C(SC(S1)=C1SC2=C(S1)SCCS2)SC.[Cl]12[Mo]345678([Cl]9[Mo]%10%11%12%13%146([Cl]6[Mo]%15%16%17%18%19%12([Cl]%12[Mo]%20%2115%17([Cl]3[Mo]7%13%18%21([Cl]4%10)([Cl]%11%15)([Cl]%16%20)Cl)(Cl)[Mo]289%146%19%12Cl)Cl)Cl)Cl.C1(=C(SC(=C2SC3=C(S2)SCCS3)S1)SC)C1=NC(CO1)C.N1=C(OCC1C)C1=C(SC(S1)=C1SC2=C(S1)SCCS2)SC
• Title of publication: O⋯S vs. N⋯S intramolecular nonbonded interactions in neutral and radical cation salts of TTF-oxazoline derivatives: synthesis, theoretical investigations, crystalline structures, and physical properties
• Authors of publication: Réthoré, Céline; Madalan, Augustin; Fourmigué, Marc; Canadell, Enric; Lopes, Elsa B.; Almeida, Manuel; Clérac, Rodolphe; Avarvari, Narcis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 1468
• a: 10.392 Å
• b: 13.868 Å
• c: 18.026 Å
• α: 91.19°
• β: 102.84°
• γ: 107.28°
• Cell volume: 2408.03 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: 0.1425
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No