Information card for entry 7201327

Structure parameters

• Formula: C30 H20 Cl3 O5 P S
• Calculated formula: C30 H20 Cl3 O5 P S
• SMILES: ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)S(=O)(=O)[O-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A new anionic acceptor, 2-sulfo-3,5,6-trichloro-1,4-benzoquinone and its charge-transfer salts
• Authors of publication: Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Turner, Scott S.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2588
• a: 10.091 ± 0.003 Å
• b: 24.04 ± 0.003 Å
• c: 11.305 ± 0.002 Å
• α: 90°
• β: 94.129 ± 0.019°
• γ: 90°
• Cell volume: 2735.3 ± 1 ų
• Cell temperature: 295.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No