Information card for entry 7215443

Structure parameters

• Formula: C42 H52 N4 O10 S14
• Calculated formula: C42 H52 N4 O10 S14
• SMILES: C1(SC=CS1)=C1SC=CS1.N(CCS(=O)(=O)[O-])(C)C(=O)C1=CC([N](=O)C1(C)C)(C)C.S1C(SC=C1)=C1SC=CS1.C1=CSC(=C2SC=CS2)S1.N(CCS(=O)(=O)[O-])(C)C(=O)C1=CC([N](=O)C1(C)C)(C)C
• Title of publication: Anion polarity-induced dual oxidation states in a dual-layered purely organic paramagnetic charge-transfer salt, (TTF)3(PO-CON(CH3)C2H4SO3)2, where PO = 2,2,5,5-tetramethyl-3-pyrrolin-1-oxyl free radical
• Authors of publication: Akutsu, Hiroki; Kawamura, Atsushi; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Turner, Scott S.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 5281
• a: 59.415 ± 0.004 Å
• b: 6.3283 ± 0.0003 Å
• c: 14.901 ± 0.0007 Å
• α: 90°
• β: 102.242 ± 0.0014°
• γ: 90°
• Cell volume: 5475.3 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No