Information card for entry 2007244

Structure parameters

• Chemical name: Bis(4-methoxylphenyl)-1,2-bis(5-methyl-4-methylthio-1,3-dithiolium-2-ylidene) ethane Perchlorate
• Formula: C26 H26 Cl2 O10 S6
• Calculated formula: C26 H26 Cl2 O10 S6
• SMILES: C1(SC(=C(S1)SC)C)=C(C(=C1SC(=C(S1)SC)C)c1ccc(OC)cc1)c1ccc(OC)cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: 1,2-Bis(5-methyl-4-methylthio-1,3-dithiolium-2-ylidene)-1,2-diphenylethane Bis(triiodide) and 1,2-Bis(4-methoxyphenyl)-1,2-bis(5-methyl-4-methylthio-1,3-dithiolium-2-ylidene)ethane Diperchlorate
• Authors of publication: Rimbaud, Christian; Le Magueres, Pierre; Ouahab, Lahcene; Lorcy, Dominique; Robert, Albert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 679 - 681
• a: 11.087 ± 0.005 Å
• b: 10.4329 ± 0.001 Å
• c: 14.325 ± 0.009 Å
• α: 90°
• β: 104.32 ± 0.02°
• γ: 90°
• Cell volume: 1605.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.1096
• Weighted residual factors for significantly intense reflections: 0.0948
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No