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Information card for entry 7219613
Preview
| Coordinates | 7219613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H46 Cl6 N6 O10 |
|---|---|
| Calculated formula | C46 H46 Cl6 N6 O10 |
| SMILES | O=C(Nc1c2c(c(NC(=O)c3ccccc3)c(c1C)C)CN1C(=O)N3C4(N(C(=O)N(C2)C14C(=O)OCC)Cc1c(C3)c(OC)ccc1OC)C(=O)OCC)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl |
| 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 | 11.0037 ± 0.0013 Å |
| b | 13.2032 ± 0.0014 Å |
| c | 17.428 ± 0.003 Å |
| α | 89.128 ± 0.002° |
| β | 76.376 ± 0.002° |
| γ | 72.207 ± 0.011° |
| Cell volume | 2338.6 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1276 |
| Residual factor for significantly intense reflections | 0.107 |
| Weighted residual factors for significantly intense reflections | 0.2451 |
| Weighted residual factors for all reflections included in the refinement | 0.2575 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7219613.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. |
7219613.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. |
7219613.cif |
| 132113 | 2015-02-20 | cif/ Adding structures of 7219611, 7219612, 7219613, 7219614, 7219615, 7219616, 7219617 via cif-deposit CGI script. |
7219613.cif |
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Users of the data should acknowledge the original authors of the
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