Information card for entry 7246021

Structure parameters

• Formula: C19 H21 N5 O4
• Calculated formula: C19 H21 N5 O4
• SMILES: O(c1cc(c2nc(nc(n2)Nc2ccc(OC)cc2)N)cc(OC)c1OC)C
• Title of publication: Ethanol- and heat-mediated phase change from a kinetic (Z′ = 4) polymorph to a thermodynamic (Z′ = 1) polymorph for an N2,6-diaryl-1,3,5-triazine-2,4-diamine
• Authors of publication: Tan, Sang Loon; Tan, Yee Seng; Bin Shahari, Muhammad Syafiq; Junaid, Ahmad; Dolzhenko, Anton V.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 798 - 812
• a: 7.85094 ± 0.00007 Å
• b: 17.15939 ± 0.00018 Å
• c: 14.25371 ± 0.00012 Å
• α: 90°
• β: 101.586 ± 0.0008°
• γ: 90°
• Cell volume: 1881.1 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0362
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No