Information card for entry 1508380

Structure parameters

• Formula: C54 H44 N2 O6 P2 S2
• Calculated formula: C54 H44 N2 O6 P2 S2
• SMILES: S(=O)(=O)([O-])N=C1C=CC(=NS(=O)(=O)[O-])C=C1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A New BEDT-TTF-Based Organic Charge Transfer Salt with a New Anionic Strong Acceptor, N,N'-Disulfo-1,4-benzoquinonediimine
• Authors of publication: Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Turner, Scott S.
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 182 - 192
• a: 9.859 ± 0.002 Å
• b: 13.683 ± 0.004 Å
• c: 9.664 ± 0.002 Å
• α: 105.04 ± 0.02°
• β: 93.651 ± 0.018°
• γ: 110.735 ± 0.02°
• Cell volume: 1159.9 ± 0.5 ų
• Cell temperature: 295.1 K
• Ambient diffraction temperature: 295.1 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: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No