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Information card for entry 7240999
Preview
| Coordinates | 7240999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C69 H39 F12 I6 N3 O3 |
|---|---|
| Calculated formula | C69 H39 F12 I6 N3 O3 |
| Title of publication | Locked guest PAHs by soft–cavity–type host assembled via halogen bond to form luminescent cocrystals |
| Authors of publication | Wu, Wen Xin; Wang, Hui; Jin, Wei Jun |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 24.648 ± 0.001 Å |
| b | 15.7428 ± 0.0005 Å |
| c | 19.4112 ± 0.0005 Å |
| α | 90° |
| β | 121.721 ± 0.002° |
| γ | 90° |
| Cell volume | 6406.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.19 K |
| Ambient diffraction temperature | 100 ± 0.19 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240999.cif |
| 254824 | 2020-08-05 | cif/ Adding structures of 7240997, 7240998, 7240999, 7241000, 7241001, 7241002 via cif-deposit CGI script. |
7240999.cif |
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public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.