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Information card for entry 2238940
Preview
| Coordinates | 2238940.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>^1^-(Thiophen-2-ylmethyl)-<i>N</i>^3^,<i>N</i>^3^-bis[3-(thiophen-2-ylmethylammonio)propyl]propane-1,3-diammonium hexafluoridosilicate methanol trisolvate |
|---|---|
| Formula | C27 H52 F12 N4 O3 S3 Si2 |
| Calculated formula | C27 H52 F12 N4 O3 S3 Si2 |
| Title of publication | <i>N</i>^1^-(Thiophen-2-ylmethyl)-<i>N</i>^3^,<i>N</i>^3^-bis[3-(thiophen-2-ylmethylammonio)propyl]propane-1,3-diammonium hexafluoridosilicate methanol trisolvate |
| Authors of publication | Haque, Syed A.; Cooper, Dominique N.; Powell, Douglas R.; Venkatraman, Ramaiyer; Hossain, Md. Alamgir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1739 - o1740 |
| a | 8.4854 ± 0.0004 Å |
| b | 12.5107 ± 0.0006 Å |
| c | 18.9003 ± 0.001 Å |
| α | 89.024 ± 0.002° |
| β | 87.75 ± 0.002° |
| γ | 72.206 ± 0.003° |
| Cell volume | 1908.94 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238940.cif |
| 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. |
2238940.cif |
| 92380 | 2014-01-12 | cif/ Adding structures of 2238940 via cif-deposit CGI script. |
2238940.cif |
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Users of the data should acknowledge the original authors of the
structural data.