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Information card for entry 2241407
Preview
| Coordinates | 2241407.cif |
|---|---|
| Structure factors | 2241407.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-[3-(Dimethylamino)propyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethyl-<i>N</i>-(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylformamidiniumyl)guanidinium bis(tetraphenylborate) |
|---|---|
| Formula | C63 H76 B2 N6 |
| Calculated formula | C63 H76 B2 N6 |
| SMILES | N(C(=[N+](C)C)N(C(=[N+](C)C)N(C)C)CCCN(C)C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of <i>N</i>-[3-(dimethylamino)propyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethyl-<i>N</i>-(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylformamidiniumyl)guanidinium bis(tetraphenylborate) |
| Authors of publication | Tiritiris, Ioannis; Kantlehner, Willi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1045 - o1046 |
| a | 17.1964 ± 0.0005 Å |
| b | 17.6641 ± 0.0007 Å |
| c | 17.4751 ± 0.0006 Å |
| α | 90° |
| β | 98.752 ± 0.001° |
| γ | 90° |
| Cell volume | 5246.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241407.cif 2241407.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241407.cif 2241407.hkl |
| 171499 | 2015-12-14 | cif/ hkl/ Adding structures of 2241407 via cif-deposit CGI script. |
2241407.cif 2241407.hkl |
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Users of the data should acknowledge the original authors of the
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