Information card for entry 2213544

Structure parameters

• Chemical name: 7-Isopropyl-5-methyl-1,3,5-triazepane-2,6-dione deuterated chloroform 0.94-solvate
• Formula: C8.9385 H15 Cl2.8155 D0.9385 N3 O2
• Calculated formula: C8.9385 H15 Cl2.8155 D0.9385 N3 O2
• Title of publication: 7-Isopropyl-5-methyl-1,3,5-triazepan-2,6-dione deuterated chloroform 0.94-solvate
• Authors of publication: Aubert, Emmanuel; Lena, Gersande; Gellenoncourt, Martine; Durain, Eric; Guichard, Gilles; Didierjean, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2306 - o2308
• a: 11.816 ± 0.0002 Å
• b: 12.5893 ± 0.0003 Å
• c: 18.3033 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2722.71 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes