Information card for entry 2201922

Structure parameters

• Chemical name: 4-iodotetrathiafulvalene‒1,4-dinitrobenzene (1/1)
• Formula: C12 H7 I N2 O4 S4
• Calculated formula: C12 H7 I N2 O4 S4
• SMILES: IC1=CSC(S1)=C1SC=CS1.O=N(=O)c1ccc(N(=O)=O)cc1
• Title of publication: 4-Iodotetrathiafulvalene‒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: 3
• Pages of publication: o326 - o327
• a: 18.926 ± 0.004 Å
• b: 7.096 ± 0.001 Å
• c: 12.45 ± 0.003 Å
• α: 90°
• β: 105.93 ± 0.02°
• γ: 90°
• Cell volume: 1607.8 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes