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Information card for entry 1547667
Preview
| Coordinates | 1547667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 N12 |
|---|---|
| Calculated formula | C12 H12 N12 |
| SMILES | n12nnc(c2)Cn2nnc(c2)Cn2nnc(c2)Cn2nnc(C1)c2 |
| Title of publication | Calix[n]triazoles and Related Conformational Studies. |
| Authors of publication | Kim, Illan; Ko, Kyoung Chul; Lee, Woo Ram; Cho, Jihee; Moon, Jong Hun; Moon, Dohyun; Sharma, Amit; Lee, Jin Yong; Kim, Jong Seung; Kim, Sanghee |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 20 |
| Pages of publication | 5509 - 5512 |
| a | 8.7126 ± 0.0009 Å |
| b | 5.5052 ± 0.0006 Å |
| c | 14.9132 ± 0.0018 Å |
| α | 90° |
| β | 101.476 ± 0.008° |
| γ | 90° |
| Cell volume | 701.01 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.208 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547667.cif |
| 202836 | 2017-11-07 | cif/ Updating files of 1547666, 1547667 Original log message: Adding full bibliography for 1547666--1547667.cif. |
1547667.cif |
| 201929 | 2017-10-12 | cif/ Adding structures of 1547667 via cif-deposit CGI script. |
1547667.cif |
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Users of the data should acknowledge the original authors of the
structural data.