Information card for entry 7052169

Structure parameters

• Common name: ((R/S)-EDT-TTF(SMe)-oxazoline)2(Mo6Cl14)
• Formula: C26 H26 Cl14 Mo6 N2 O2 S14
• Calculated formula: C26 H26 Cl14 Mo6 N2 O2 S14
• SMILES: C1(=C(SC(=C2SC3=C(S2)SCCS3)S1)SC)C1=NC(CO1)C.[Cl]12[Mo]345678(Cl)[Mo]9%10%11%12%131(Cl)[Cl]3[Mo]13%14%157%12([Cl]7[Mo]%12%16%17%11%14([Cl]%11[Mo]%146%157%16([Cl]4[Mo]28%13%17%11%14([Cl]%10%12)Cl)([Cl]53)Cl)([Cl]91)Cl)Cl.C1(=C(SC(=C2SC3=C(S2)SCCS3)S1)SC)C1=NC(CO1)C
• 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: 9.563 Å
• b: 12.095 Å
• c: 13.129 Å
• α: 73.31°
• β: 69.31°
• γ: 88.65°
• Cell volume: 1355.62 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: 0.162
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No