Information card for entry 7052997

Structure parameters

• Formula: C25 H8 Cl2 F10 N4 S
• Calculated formula: C24 H6 F10 N4 S
• SMILES: c1cc(/C=C(C#N)/C=N/c2c(c(F)c(F)c(F)c2F)F)sc1/C=C(\C#N)/C=N/c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis, electronic properties and packing modes of conjugated systems based on 2,5-di(cyanovinyl)furan or thiophene and imino-perfluorophenyl moieties
• Authors of publication: Moussallem, Chady; Allain, Magali; Gohier, Frédéric; Frère, Pierre
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 2
• Pages of publication: 409
• a: 35.577 ± 0.005 Å
• b: 6.4458 ± 0.0009 Å
• c: 12.9791 ± 0.0007 Å
• α: 90°
• β: 109.18 ± 0.01°
• γ: 90°
• Cell volume: 2811.2 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No