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Information card for entry 2236499
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| Coordinates | 2236499.cif |
|---|---|
| Structure factors | 2236499.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Acetylene–ammonia–18-crown-6 (1/2/1) |
|---|---|
| Chemical name | Ethyne–ammonia–1,4,7,10,13,16-hexaoxacyclooctadecane (1/2/1) |
| Formula | C14 H32 N2 O6 |
| Calculated formula | C14 H32 N2 O6 |
| SMILES | O1CCOCCOCCOCCOCCOCC1.C#C.N.N |
| Title of publication | Acetylene–ammonia–18-crown-6 (1/2/1) |
| Authors of publication | Grassl, Tobias; Hamberger, Markus; Korber, Nikolaus |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2933 |
| a | 11.8915 ± 0.0001 Å |
| b | 11.8915 ± 0.0001 Å |
| c | 11.5736 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1417.33 ± 0.03 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| 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. |
2236499.cif 2236499.hkl |
| 181286 | 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 2/23/64. |
2236499.cif 2236499.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. |
2236499.cif 2236499.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236499.cif 2236499.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236499.cif 2236499.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236499.cif 2236499.hkl |
| 70075 | 2012-12-21 | cif/ Adding structures of 2236499 via cif-deposit CGI script. |
2236499.cif |
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Users of the data should acknowledge the original authors of the
structural data.