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Information card for entry 7205082
Preview
| Coordinates | 7205082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,3,5,6,8,9,11,12-octahydronaphtho(2,3-b)(1,4,7,10,13) pentaoxacyclopentadecine 3-nitro-1H-1,2,4-triazole clathrate |
|---|---|
| Chemical name | 2,3,5,6,8,9,11,12-octahydronaphtho[2,3-b][1,4,7,10,13] pentaoxacyclopentadecine 3-nitro-1H-1,2,4-triazole clathrate |
| Formula | C20 H24 N4 O7 |
| Calculated formula | C20 H24 N4 O7 |
| SMILES | O1c2c(OCCOCCOCCOCC1)cc1ccccc1c2.O=N(=O)c1nc[nH]n1 |
| Title of publication | From chains to ladders in co-crystals with 2,3-thiophene-15-crown-5, 2,3-naphtho-15-crown-5, and bis-(18-crown-6)-stilbene constructed by weak hydrogen bonding |
| Authors of publication | Ganin, Eduard V.; Basok, Stepan S.; Yavolovskii, Arkadii A.; Botoshansky, Mark M.; Fonari, Marina S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 674 |
| a | 7.219 ± 0.001 Å |
| b | 10.992 ± 0.002 Å |
| c | 13.356 ± 0.003 Å |
| α | 89.43 ± 0.02° |
| β | 78.84 ± 0.02° |
| γ | 80.8 ± 0.02° |
| Cell volume | 1026.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1119 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| 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. |
7205082.cif |
| 180381 | 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 7/20/50. |
7205082.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205082.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205082.cif |
| 14547 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205080, 7205081, 7205082, 7205083, 7205084, 7205085 via cif-deposit CGI script. |
7205082.cif |
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Users of the data should acknowledge the original authors of the
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