Information card for entry 7215442

Structure parameters

• Formula: C36 H42 N2 O6 P S
• Calculated formula: C36 H42 N2 O6 P S
• SMILES: S(=O)(=O)([O-])CCN(C)C(=O)C1=CC([N](=O)C1(C)C)(C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O
• 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: 11.3326 ± 0.0014 Å
• b: 12.7665 ± 0.0012 Å
• c: 13.3078 ± 0.0012 Å
• α: 93.603 ± 0.006°
• β: 113.622 ± 0.001°
• γ: 91.911 ± 0.002°
• Cell volume: 1756.9 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No