Information card for entry 8105825

Structure parameters

• Formula: C12 H8 Cl N3 O
• Calculated formula: C12 H8 Cl N3 O
• SMILES: c1(Cl)nc(nc(c2ccccc2)n1)OCC#C
• Title of publication: The crystal structure of 2-chloro-4-(prop-2-yn-1-yloxy)-6-phenyl-1,3,5-triazine, C12H8ClN3O
• Authors of publication: Zuo, Zhenyu; Song, Xiaomei; Liu, Rui; Xue, Lei; Han, Xiaojuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 701 - 702
• a: 19.2743 ± 0.0018 Å
• b: 7.3515 ± 0.0007 Å
• c: 17.817 ± 0.0016 Å
• α: 90°
• β: 112.593 ± 0.002°
• γ: 90°
• Cell volume: 2330.8 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No