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Information card for entry 4003857
Preview
| Coordinates | 4003857.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 | 15.5258 ± 0.0015 Å |
| b | 5.669 ± 0.0004 Å |
| c | 7.9119 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 696.37 ± 0.1 Å3 |
| Cell temperature | 303.2 ± 0.1 K |
| Ambient diffraction temperature | 303.2 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0728 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.18 |
| Weighted residual factors for all reflections included in the refinement | 0.1998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| 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 |
|---|---|---|---|
| 261358 (current) | 2021-02-02 | cif/ Adding structures of 4003857 via cif-deposit CGI script. |
4003857.cif |
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