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Information card for entry 4003856
Preview
| Coordinates | 4003856.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H6 O2 |
|---|---|
| Calculated formula | C9 H6 O2 |
| Title of publication | Structural Origins of Elastic and 2D Plastic Flexibility of Molecular Crystals Investigated with Two Polymorphs of Conformationally Rigid Coumarin |
| Authors of publication | Zhang, Keke; Sun, Changquan Calvin; Liu, Yu; Wang, Chenguang; Shi, Peng; Xu, Jun; Wu, Songgu; Gong, Junbo |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2021 |
| a | 3.8701 ± 0.0001 Å |
| b | 15.2836 ± 0.0005 Å |
| c | 5.8211 ± 0.0002 Å |
| α | 90° |
| β | 93.608 ± 0.003° |
| γ | 90° |
| Cell volume | 343.63 ± 0.019 Å3 |
| Cell temperature | 160 ± 0.1 K |
| Ambient diffraction temperature | 160 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261357 (current) | 2021-02-02 | cif/ Adding structures of 4003856 via cif-deposit CGI script. |
4003856.cif |
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