Information card for entry 7235217

Structure parameters

• Formula: C18 H22 Cl N5 O2
• Calculated formula: C18 H22 Cl N5 O2
• 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: 13.2045 ± 0.0002 Å
• b: 9.7903 ± 0.0002 Å
• c: 14.8676 ± 0.0002 Å
• α: 90°
• β: 93.816 ± 0.002°
• γ: 90°
• Cell volume: 1917.76 ± 0.06 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: 0.0545
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No