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Information card for entry 2239884
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| Coordinates | 2239884.cif |
|---|---|
| Structure factors | 2239884.hkl |
| Original IUCr paper | HTML |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239884.cif 2239884.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239884.cif 2239884.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239884.cif 2239884.hkl |
| 121866 | 2014-08-10 | cif/ hkl/ Adding structures of 2239884 via cif-deposit CGI script. |
2239884.cif 2239884.hkl |
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Users of the data should acknowledge the original authors of the
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