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Information card for entry 1550462
Preview
| Coordinates | 1550462.cif |
|---|---|
| Structure factors | 1550462.hkl |
| Original paper (by DOI) | HTML |
| Formula | C52 H50 Cl2 N4 O7 |
|---|---|
| Calculated formula | C52 H50 Cl2 N4 O7 |
| SMILES | O1CCOCCOCCOCCOc2c3cccc2Cc2cccc4c2OCCN(CCOc2c(Cc5cccc(C4)c15)cccc2C3)c1ccc(cc1)C(=C(C#N)C#N)C#N.C(Cl)Cl |
| Title of publication | 25,27-(3,6,9-Trioxaundecane-1,11-dioxy)-26,28-[3-(4-tricyanoethylene)phenyl]-3-aza-pentane-1,5-dioxy)calix[4]arene dichloromethane monosolvate |
| Authors of publication | Lee, Jae Myoung; Kim, Sung Baek; Sim, Wonbo; Lee, Jai Young |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | x190026 |
| a | 13.702 ± 0.003 Å |
| b | 11.349 ± 0.002 Å |
| c | 28.538 ± 0.006 Å |
| α | 90° |
| β | 92.999 ± 0.005° |
| γ | 90° |
| Cell volume | 4431.7 ± 1.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1665 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1261 |
| Weighted residual factors for all reflections included in the refinement | 0.1754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.88 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213013 (current) | 2019-01-12 | cif/ hkl/ Adding structures of 1550462 via cif-deposit CGI script. |
1550462.cif 1550462.hkl |
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Users of the data should acknowledge the original authors of the
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