Information card for entry 2239884
Chemical name |
<i>N</i>^1^-Benzyl-<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^2^-trimethylethane-1,2-diaminium dichloride |
Formula |
C12 H22 Cl2 N2 |
Calculated formula |
C12 H22 Cl2 N2 |
SMILES |
[Cl-].[Cl-].[NH+](Cc1ccccc1)(C)CC[NH+](C)C |
Title of publication |
Crystal structure of <i>N</i>^1^-benzyl-<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^2^-trimethylethane-1,2-diaminium dichloride |
Authors of publication |
Singh, Pushpendra; Singh, Harkesh B.; Butcher, Ray J. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2014 |
Journal volume |
70 |
Journal issue |
9 |
Pages of publication |
o911 - o912 |
a |
5.6744 ± 0.0007 Å |
b |
22.384 ± 0.003 Å |
c |
5.9991 ± 0.0007 Å |
α |
90° |
β |
105.372 ± 0.012° |
γ |
90° |
Cell volume |
734.72 ± 0.16 Å3 |
Cell temperature |
123 ± 2 K |
Ambient diffraction temperature |
123 ± 2 K |
Number of distinct elements |
4 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.083 |
Residual factor for significantly intense reflections |
0.0823 |
Weighted residual factors for significantly intense reflections |
0.2283 |
Weighted residual factors for all reflections included in the refinement |
0.229 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.125 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2239884.html