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Information card for entry 7121863
Preview
| Coordinates | 7121863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H46 N6 |
|---|---|
| Calculated formula | C46 H46 N6 |
| Title of publication | Unexpected halide anion binding modes in meso-bis-ethynyl picket-calix[4]pyrroles: effects of meso-π (ethynyl) extension. |
| Authors of publication | Dutta, Ranjan; Firmansyah, Dikhi; Kim, Jihoon; Jo, Hongil; Ok, Kang Min; Lee, Chang-Hee |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 57 |
| Pages of publication | 7936 - 7939 |
| a | 11.27 ± 0.002 Å |
| b | 14.844 ± 0.003 Å |
| c | 12.708 ± 0.003 Å |
| α | 90° |
| β | 114.23 ± 0.03° |
| γ | 90° |
| Cell volume | 1938.7 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0998 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121863.cif |
| 228265 | 2019-11-17 | cif/ Updating files of 7121861, 7121862, 7121863 Original log message: Adding full bibliography for 7121861--7121863.cif. |
7121863.cif |
| 208572 | 2018-06-21 | cif/ Adding structures of 7121861, 7121862, 7121863 via cif-deposit CGI script. |
7121863.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.