Information card for entry 7205530

Structure parameters

• Common name: tetrathiafulvalene, 6,cyano-4,nitrobenzofuroxane
• Chemical name: tetrathiafulvalene, 6,cyano-4,nitrobenzofuroxane
• Formula: C13 H6 N4 O4 S4
• Calculated formula: C13 H6 N4 O4 S4
• SMILES: C1=CSC(=C2SC=CS2)S1.n1(onc2c1cc(cc2N(=O)=O)C#N)=O
• Title of publication: Electrochemical and spectrophotometrical investigation of the electron-accepting strength of organic superelectrophiles: X-ray structure of their charge transfer complexes with tetrathiafulvalene.
• Authors of publication: Berionni, Guillaume; Gonçalves, Anne-Marie; Mathieu, Charles; Devic, Thomas; Etchéberry, Arnaud; Goumont, Régis
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2857 - 2869
• a: 12.8201 ± 0.0012 Å
• b: 16.9483 ± 0.0016 Å
• c: 14.7822 ± 0.0015 Å
• α: 90°
• β: 90.024 ± 0.002°
• γ: 90°
• Cell volume: 3211.9 ± 0.5 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: 0.1382
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No