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Information card for entry 2243981
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| Coordinates | 2243981.cif |
|---|---|
| Structure factors | 2243981.hkl |
| Original IUCr paper | HTML |
| Common name | Fluorenonophane chlorobenzene monosolvate |
|---|---|
| Chemical name | 1^9^<i>H</i>,7^9^<i>H</i>-3,5,9,11-Tetraoxa-1,7(2,7)-difluorena-4,10(1,3)-dibenzenacyclododecaphane-1^9^,7^9^-dione chlorobenzene monosolvate |
| Formula | C48 H33 Cl O6 |
| Calculated formula | C48 H33 Cl O6 |
| SMILES | O=C1c2c3ccc(COc4cccc(OCc5cc6C(=O)c7cc(COc8cccc(OCc9ccc3c1c9)c8)ccc7c6cc5)c4)c2.Clc1ccccc1 |
| Title of publication | Fluorenonophane chlorobenzene solvate: molecular and crystal structures |
| Authors of publication | Dyakonenko, Viktoriya V.; Shishkina, Svitlana V.; Bogashchenko, Tatiana Yu.; Lyapunov, Alexander Yu.; Kirichenko, Tatiana I. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 12 |
| Pages of publication | 1285 - 1288 |
| a | 6.2278 ± 0.0006 Å |
| b | 9.6965 ± 0.0008 Å |
| c | 14.9822 ± 0.0013 Å |
| α | 105.288 ± 0.008° |
| β | 97.126 ± 0.007° |
| γ | 96.919 ± 0.007° |
| Cell volume | 854.82 ± 0.14 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0919 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.1714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271901 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2243981 via cif-deposit CGI script. |
2243981.cif 2243981.hkl |
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