Information card for entry 4000701

Structure parameters

• Formula: C31 H34 N2 O5 S17
• Calculated formula: C31 H34 N2 O5 S17
• SMILES: C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.O=C(C1=CC([N](C1(C)C)=O)(C)C)NCCS(=O)(=O)[O-]
• Title of publication: A Purely Organic Paramagnetic Metal, κ-β′′-(BEDT-TTF)2(PO-CONHC2H4SO3), Where PO = 2,2,5,5-Tetramethyl-3-pyrrolin-1-oxyl Free Radical†
• Authors of publication: Akutsu, Hiroki; Yamashita, Shinji; Yamada, Jun-ichi; Nakatsuji, Shin’ichi; Hosokoshi, Yuko; Turner, Scott S.
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 3
• Pages of publication: 762
• a: 8.711 ± 0.002 Å
• b: 11.8136 ± 0.0004 Å
• c: 40.528 ± 0.007 Å
• α: 89.448 ± 0.002°
• β: 87.3821 ± 0.0012°
• γ: 83.2487 ± 0.0009°
• Cell volume: 4137.4 ± 1.2 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1514
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No