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Information card for entry 1552403
Preview
| Coordinates | 1552403.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C11 H18 N2 O |
|---|---|
| Calculated formula | C11 H18 N2 O |
| SMILES | Oc1ccc(C)cc1.N1CCNCC1 |
| Title of publication | Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol‒piperazine |
| Authors of publication | Wang, Na; Huang, Xin; Chen, Lihang; Yang, Jinyue; Li, Xin; Ma, Jiayuan; Bao, Ying; Li, Fei; Yin, Qiuxiang; Hao, Hongxun |
| Journal of publication | IUCrJ |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 6 |
| a | 5.9035 ± 0.001 Å |
| b | 8.3771 ± 0.0016 Å |
| c | 21.98 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1087 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219188 (current) | 2019-10-09 | cif/ Adding structures of 1552401, 1552402, 1552403 via cif-deposit CGI script. |
1552403.cif |
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Users of the data should acknowledge the original authors of the
structural data.