Information card for entry 7205531

Structure parameters

• Common name: tetrathiafulvalene, nitrobenzodithiadiazole
• Chemical name: tetrathiafulvalene, nitrobenzodithiadiazole
• Formula: C12 H5 N5 O2 S6
• Calculated formula: C12 H5 N5 O2 S6
• SMILES: C1=CSC(=C2SC=CS2)S1.c1(cc2c(c3nsnc13)nsn2)N(=O)=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: 7.5426 ± 0.0007 Å
• b: 9.0675 ± 0.0008 Å
• c: 13.3535 ± 0.0012 Å
• α: 75.171 ± 0.002°
• β: 76.615 ± 0.002°
• γ: 73.739 ± 0.002°
• Cell volume: 834.88 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No