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Information card for entry 2241506
Preview
| Coordinates | 2241506.cif |
|---|---|
| Structure factors | 2241506.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>''-Benzyl-<i>N</i>''-[3-(benzyldimethylazaniumyl)propyl]-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium bis(tetraphenylborate) |
|---|---|
| Formula | C72 H78 B2 N4 |
| Calculated formula | C72 H78 B2 N4 |
| SMILES | N(C(=[N+](C)C)N(Cc1ccccc1)CCC[N+](C)(C)Cc1ccccc1)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of <i>N</i>''-benzyl-<i>N</i>''-[3-(benzyldimethylazaniumyl)propyl]-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium 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 | o1086 - o1087 |
| a | 20.3677 ± 0.0009 Å |
| b | 12.1101 ± 0.0005 Å |
| c | 25.558 ± 0.0012 Å |
| α | 90° |
| β | 112.507 ± 0.002° |
| γ | 90° |
| Cell volume | 5823.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2241506.cif 2241506.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241506.cif 2241506.hkl |
| 174759 | 2016-01-22 | cif/ hkl/ Adding structures of 2241506 via cif-deposit CGI script. |
2241506.cif 2241506.hkl |
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Users of the data should acknowledge the original authors of the
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