Information card for entry 2201921

Structure parameters

• Chemical name: 4,4',5,5'-tetramethyltetrathiafulvalene 1,4-dinitrobenzene
• Formula: C16 H16 N2 O4 S4
• Calculated formula: C16 H16 N2 O4 S4
• SMILES: N(=O)(=O)c1ccc(N(=O)=O)cc1.C1(SC(=C(C)S1)C)=C1SC(=C(C)S1)C
• Title of publication: 4,4',5,5'-Tetramethyltetrathiafulvalene‒1,4-dinitrobenzene (1/1)
• Authors of publication: Batsanov, Andrei S.; Lyubchik, Svetlana B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o155 - o157
• a: 22.184 ± 0.003 Å
• b: 6.871 ± 0.001 Å
• c: 12.063 ± 0.001 Å
• α: 90°
• β: 94.39 ± 0.01°
• γ: 90°
• Cell volume: 1833.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0313
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes