Information card for entry 7226245

Structure parameters

• Chemical name: 2-chloro-6-(4-methoxyphenyl)-5-methylpyridine-3,4-dicarbonitrile
• Formula: C15 H10 Cl N3 O
• Calculated formula: C15 H10 Cl N3 O
• SMILES: Clc1nc(c(c(c1C#N)C#N)C)c1ccc(OC)cc1
• Title of publication: Synthesis and Solid-State Fluorescence of Aryl Substituted 2-Halogenocinchomeronic Dinitriles
• Authors of publication: Ershov, Oleg V.; Ievlev, Mikhail Yu; Belikov, Mikhail Yu; Lipin, Konstantin Vladimirovich; Naydenova, Anastasiya I.; Tafeenko, Viktor
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 17.664 ± 0.0009 Å
• b: 7.294 ± 0.0003 Å
• c: 21.4071 ± 0.0009 Å
• α: 90°
• β: 97.236 ± 0.004°
• γ: 90°
• Cell volume: 2736.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.0821
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.779
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No