Information card for entry 2011987

Structure parameters

• Chemical name: trans-stilbene - 2,2'-(2,3,5,6-tetrafluorobenzene-1,4-diylidene)- propanedinitrile (1/1)
• Formula: C26 H12 F4 N4
• Calculated formula: C26 H12 F4 N4
• SMILES: c1(ccccc1)/C=C/c1ccccc1.FC1C(C(F)=C(F)C(C=1F)=C(C#N)C#N)=C(C#N)C#N
• Title of publication: The charge-transfer complex trans-STB–TCNQF4
• Authors of publication: Sato, Akane; Okada, Mizuho; Saito, Kazuya; Sorai, Michio
• Journal of publication: Acta Crystallographica Section C Crystal Structure Communications
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 564 - 565
• a: 9.555 ± 0.002 Å
• b: 6.287 ± 0.002 Å
• c: 17.295 ± 0.002 Å
• α: 90°
• β: 99.99 ± 0.01°
• γ: 90°
• Cell volume: 1023.2 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.087
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No