Information card for entry 2005261

Structure parameters

• Chemical name: (4,6-Dichloro-[1,3,5]triazin-2-ylethynyl)-dimethyl-amine
• Formula: C7 H6 Cl2 N4
• Calculated formula: C7 H6 Cl2 N4
• SMILES: Clc1nc(Cl)nc(n1)C#CN(C)C
• Title of publication: (4,6-Dichloro-1,3,5-triazin-2-ylethynyl)dimethylamine
• Authors of publication: Wilhelm, P.; Boss, C.; Pfammatter, M.; Thommen, M.; Ploom, T.; Schauder, S.; Berger, U.; Vanhelmont, F.; Förtsch, M.; Hauser, J.; Bürgi, H.-B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2004 - 2006
• a: 8.481 ± 0.002 Å
• b: 7.584 ± 0.002 Å
• c: 14.917 ± 0.003 Å
• α: 90°
• β: 100.6 ± 0.2°
• γ: 90°
• Cell volume: 943.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.0797
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.153
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No