Information card for entry 7227815

Structure parameters

• Formula: C34 H24 Cl4 N6
• Calculated formula: C34 H24 Cl4 N6
• SMILES: c1(ccc(CN(c2c(C#N)nc(c(C#N)n2)N(Cc2ccc(cc2)Cl)Cc2ccc(cc2)Cl)Cc2ccc(cc2)Cl)cc1)Cl
• Title of publication: Tuning of fluorescence efficiency via local modification of the crystal structure by benzyl groups in polymorphs of a pyrazine dye
• Authors of publication: Akune, Yoko; Hirosawa, Risa; Endo, Natsuko; Hatano, Sayumi; Hosokai, Takuya; Sato, Hiroyasu; Matsumoto, Shinya
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 1947
• a: 4.70709 ± 0.00016 Å
• b: 26.1213 ± 0.0012 Å
• c: 12.1528 ± 0.0005 Å
• α: 90°
• β: 93.267 ± 0.003°
• γ: 90°
• Cell volume: 1491.82 ± 0.11 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No