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Information card for entry 1504617
Preview
| Coordinates | 1504617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H24 N8 O4 |
|---|---|
| Calculated formula | C26 H24 N8 O4 |
| SMILES | O=C1OCc2nnn(c2)Cc2ccc(cc2)Cn2nnc(c2)COC(=O)c2cccc1c2.N#CC.N#CC |
| Title of publication | Design, synthesis, and self-assembling properties of novel triazolophanes. |
| Authors of publication | Haridas, V.; Lal, Kashmiri; Sharma, Yogesh K.; Upreti, Shailesh |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 1645 - 1647 |
| a | 8.2213 ± 0.0007 Å |
| b | 10.3252 ± 0.0008 Å |
| c | 15.6824 ± 0.0013 Å |
| α | 103.531 ± 0.001° |
| β | 96.67 ± 0.001° |
| γ | 103.309 ± 0.001° |
| Cell volume | 1239.01 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504617.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504617.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504617.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504617.cif |
| 42229 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504617 via cif-deposit CGI script. |
1504617.cif |
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Users of the data should acknowledge the original authors of the
structural data.