Information card for entry 7220955

Structure parameters

• Formula: C34 H24 Cl4 N6
• Calculated formula: C34 H24 Cl4 N6
• SMILES: c1(ccc(cc1)Cl)CN(c1c(C#N)nc(c(C#N)n1)N(Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl
• Title of publication: The effects of molecular flexibility and substituents on conformational polymorphism in a series of 2,5-diamino-3,6-dicyanopyrazine dyes with highly flexible groups
• Authors of publication: Akune, Yoko; Gontani, Haruyuki; Hirosawa, Risa; Koseki, Atsushi; Matsumoto, Shinya
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 30
• Pages of publication: 5789
• a: 7.6803 ± 0.0013 Å
• b: 18.549 ± 0.004 Å
• c: 11.229 ± 0.003 Å
• α: 90°
• β: 92.711 ± 0.015°
• γ: 90°
• Cell volume: 1597.9 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No