Information card for entry 2221875
Chemical name |
1-(3-Ammoniomethyl-2,4,6-trimethylbenzyl)-3-(2,4,6-trimethylphenyl)imidazol- 1-ium dibromide monohydrate |
Formula |
C25 H37 Br2 N3 O |
Calculated formula |
C25 H37 Br2 N3 O |
SMILES |
[Br-].[Br-].O.[NH+](Cc1c(c(c(cc1C)C)Cn1c[n+](cc1)c1c(cc(cc1C)C)C)C)(C)C |
Title of publication |
1-(3-Ammoniomethyl-2,4,6-trimethylbenzyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium dibromide monohydrate |
Authors of publication |
Zhang, Chao; Ren, Yong; Luo, Mei-Ming |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
5 |
Pages of publication |
o1023 - o1024 |
a |
10.594 ± 0.004 Å |
b |
10.8 ± 0.003 Å |
c |
13.193 ± 0.004 Å |
α |
66.48 ± 0.04° |
β |
70.26 ± 0.04° |
γ |
80.58 ± 0.03° |
Cell volume |
1302 ± 0.9 Å3 |
Cell temperature |
294 ± 2 K |
Ambient diffraction temperature |
294 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.1105 |
Residual factor for significantly intense reflections |
0.0649 |
Weighted residual factors for significantly intense reflections |
0.1822 |
Weighted residual factors for all reflections included in the refinement |
0.2027 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.086 |
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/2221875.html