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Information card for entry 2020841
Preview
| Coordinates | 2020841.cif |
|---|---|
| Structure factors | 2020841.hkl |
| Original IUCr paper | HTML |
| Common name | dibenzo-21-crown-7 |
|---|---|
| Chemical name | Dibenzo[<i>b</i>,<i>k</i>][1,4,7,10,13,16,19]heptaoxacyclohenicosa-2,11-diene |
| Formula | C22 H28 O7 |
| Calculated formula | C22 H28 O7 |
| SMILES | C1COc2ccccc2OCCOCCOCCOc2ccccc2OCCO1 |
| Title of publication | Invariom-model refinement and Hirshfeld surface analysis of well-ordered solvent-free dibenzo-21-crown-7 |
| Authors of publication | Wiedemann, Dennis; Kohl, Julia |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| a | 4.9801 ± 0.0001 Å |
| b | 17.4771 ± 0.0002 Å |
| c | 23.1 ± 0.0002 Å |
| α | 90° |
| β | 94.124 ± 0.001° |
| γ | 90° |
| Cell volume | 2005.37 ± 0.05 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0417 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199554 (current) | 2017-08-05 | cif/ hkl/ Adding structures of 2020840, 2020841 via cif-deposit CGI script. |
2020841.cif 2020841.hkl |
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Users of the data should acknowledge the original authors of the
structural data.