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Information card for entry 7219614
Preview
| Coordinates | 7219614.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H39 Cl3 N4 O8 |
|---|---|
| Calculated formula | C45 H39 Cl3 N4 O8 |
| Title of publication | Dimeric packing of molecular clips induced by interactions between π-systems |
| Authors of publication | Wang, Jungang; Wang, Miao; Xiang, Jiachen; Cao, Liping; Wu, Anxin; Isaacs, Lyle |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 2486 |
| a | 11.1774 ± 0.0014 Å |
| b | 13.9112 ± 0.0018 Å |
| c | 26.663 ± 0.003 Å |
| α | 90° |
| β | 97.601 ± 0.002° |
| γ | 90° |
| Cell volume | 4109.4 ± 0.9 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219614.cif |
| 180527 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96. |
7219614.cif |
| 134926 | 2015-04-06 | cif/ Updating files of 7219611, 7219612, 7219613, 7219614, 7219615, 7219616, 7219617 Original log message: Adding full bibliography for 7219611--7219617.cif. |
7219614.cif |
| 132113 | 2015-02-20 | cif/ Adding structures of 7219611, 7219612, 7219613, 7219614, 7219615, 7219616, 7219617 via cif-deposit CGI script. |
7219614.cif |
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Users of the data should acknowledge the original authors of the
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