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Information card for entry 4029157
Preview
| Coordinates | 4029157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 Cl F N12 |
|---|---|
| Calculated formula | C20 H18 Cl F N12 |
| Title of publication | Synthesis, Resolution, Structure, and Racemization of Inherently Chiral 1,3-Alternate Azacalix[4]pyrimidines: Quantification of Conformation Mobility. |
| Authors of publication | Li, Jiang-Tao; Wang, Li-Xia; Wang, De-Xian; Zhao, Liang; Wang, Mei-Xiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 5 |
| Pages of publication | 2178 - 2188 |
| a | 11.881 ± 0.002 Å |
| b | 10.039 ± 0.002 Å |
| c | 17.273 ± 0.004 Å |
| α | 90° |
| β | 91.42 ± 0.03° |
| γ | 90° |
| Cell volume | 2059.6 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1696 |
| Weighted residual factors for all reflections included in the refinement | 0.1946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029157.cif |
| 178470 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/91. |
4029157.cif |
| 106734 | 2014-03-15 | cif/ Adding structures of 4029157 via cif-deposit CGI script. |
4029157.cif |
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Users of the data should acknowledge the original authors of the
structural data.