Information card for entry 7201236

Structure parameters

• Formula: C22 H22 As F6 N2 O2 S12
• Calculated formula: C22 H22 As F6 N2 O2 S12
• SMILES: C1(SC2=C(S1)SCCS2)=C1SC=C(C(=O)N(C)C)S1.F[As](F)(F)(F)(F)[F-].C1(SC2=C(S1)SCCS2)=C1SC=C(C(=O)N(C)C)S1
• Title of publication: Charge ordering, symmetry and electronic structure issues and Wigner crystal structure of the quarter-filled band Mott insulators and high pressure metals δ-(EDT-TTF-CONMe2)2X, X = Br and AsF6
• Authors of publication: Zorina, Leokadiya; Simonov, Sergey; Mézière, Cécile; Canadell, Enric; Suh, Steve; Brown, Stuart E.; Foury-Leylekian, Pascale; Fertey, Pierre; Pouget, Jean-Paul; Batail, Patrick
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 38
• Pages of publication: 6980
• a: 7.0157 ± 0.0008 Å
• b: 6.4219 ± 0.0013 Å
• c: 35.465 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 92.255 ± 0.013°
• Cell volume: 1596.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 1 21/a
• Hall space group symbol: -P 2ac
• Residual factor for all reflections: 0.1471
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.216
• 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