Information card for entry 2103938

Structure parameters

• Chemical name: [2,2'-Bis-1,3-dithiole][9-dicyanomethylene-4,5,7- trinitro-fluorene-2-carboxylic acid methyl ester]
• Formula: C24 H11 N5 O8 S4
• Calculated formula: C24 H11 N5 O8 S4
• Title of publication: Structure and degree of charge transfer of two polymorphs of a 1:1 molecular complex: [2,2'-bis-1,3-dithiole][9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid methyl ester] (TTF-MeDC2TNF)
• Authors of publication: Salmerón-Valverde, Amparo; Bernès, Sylvain; Robles-Martínez, Juan Gerardo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: 505 - 511
• a: 15.2489 ± 0.0014 Å
• b: 12.692 ± 0.001 Å
• c: 13.795 ± 0.0013 Å
• α: 90°
• β: 104.35 ± 0.007°
• γ: 90°
• Cell volume: 2586.6 ± 0.4 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes