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Information card for entry 7203904
Preview
| Coordinates | 7203904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1,10-Diazabicyclo[8.8.6]tetracosa-5,14,21-triyne (46) |
|---|---|
| Formula | C22 H32 N2 |
| Calculated formula | C22 H32 N2 |
| SMILES | N12CCCC#CCCCN(CCCC#CCCC1)CCC#CCC2 |
| Title of publication | A short survey of bicyclic diamines – syntheses and properties of N,N'-bridged-1,10-diazabicyclooctadeca-5,14-diynes |
| Authors of publication | von Hirschheydt, Thomas; Wolfart, Volker; Gleiter, Rolf; Irngartinger, Hermann; Oeser, Thomas; Rominger, Frank; Eisenträger, Frank |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2000 |
| Journal issue | 2 |
| Pages of publication | 175 |
| a | 9.569 ± 0.001 Å |
| b | 12.697 ± 0.002 Å |
| c | 16.052 ± 0.005 Å |
| α | 90° |
| β | 98.82 ± 0.02° |
| γ | 90° |
| Cell volume | 1927.2 ± 0.7 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.092 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203904.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203904.cif |
| 180370 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/39. |
7203904.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7203904.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203904.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7203904.cif |
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Users of the data should acknowledge the original authors of the
structural data.