Information card for entry 2213544
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 Å3 |
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 |
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https://www.crystallography.net/2213544.html