Information card for entry 7226090

Structure parameters

• Formula: C46 H36 Cl4 N6
• Calculated formula: C46 H36 Cl4 N6
• SMILES: c1(ccc(cc1)CN(Cc1ccc(cc1)Cl)c1nc(C#N)c(N(Cc2ccc(cc2)Cl)Cc2ccc(cc2)Cl)nc1C#N)Cl.c1ccccc1.c1ccccc1
• Title of publication: Role of flexible bulky groups and weak interactions involving halogens in the vapoluminescence of a metal-free dye
• Authors of publication: Akune, Yoko; Hirosawa, Risa; Takahashi, Hiromi; Shiro, Motoo; Matsumoto, Shinya
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 15.9806 ± 0.0019 Å
• b: 5.8569 ± 0.0007 Å
• c: 22.172 ± 0.003 Å
• α: 90°
• β: 109.263 ± 0.008°
• γ: 90°
• Cell volume: 1959 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No