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Information card for entry 7244524
Preview
| Coordinates | 7244524.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19.67 N3 O4.33 S |
|---|---|
| Calculated formula | C16 H19.6667 N3 O4.33333 S |
| SMILES | S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H]([NH3+])C2=CCC=CC2)C(=C(C)C1)C(=O)[O-].O |
| Title of publication | Understanding the role of solvent in regulating the crystal habit |
| Authors of publication | Ji, Xiongtao; Wang, Jingkang; Wang, Ting; Huang, Xin; Li, Xin; Wang, Na; Huang, Yunhai; Li, Rui; Zhao, Bugui; Zhang, Tao; Hao, Hongxun |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 12 |
| Pages of publication | 2226 - 2240 |
| a | 16.8521 ± 0.0004 Å |
| b | 11.9552 ± 0.0002 Å |
| c | 26.6656 ± 0.0006 Å |
| α | 90° |
| β | 108.107 ± 0.003° |
| γ | 90° |
| Cell volume | 5106.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1478 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274976 (current) | 2022-05-05 | cif/ Updating files of 7244524 Original log message: Adding full bibliography for 7244524.cif. |
7244524.cif |
| 273181 | 2022-03-01 | cif/ Adding structures of 7244524 via cif-deposit CGI script. |
7244524.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.