Information card for entry 7235218

Structure parameters

• Formula: C17 H20 Br N5 O
• Calculated formula: C17 H20 Br N5 O
• Title of publication: A one-pot synthesis of N2,6-diaryl-5,6-dihydro-1,3,5-triazine-2,4-diamines and systematic evaluation of their ability to host ethanol in crystals
• Authors of publication: Junaid, Ahmad; Tan, Yee Seng; Tiekink, Edward R. T.; Dolzhenko, Anton V.
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 64
• Pages of publication: 37660
• a: 12.7568 ± 0.0004 Å
• b: 9.7768 ± 0.0003 Å
• c: 15.1645 ± 0.0004 Å
• α: 90°
• β: 109.622 ± 0.003°
• γ: 90°
• Cell volume: 1781.49 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No