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Information card for entry 4126203
Preview
| Coordinates | 4126203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H38 Cl3 N O7 Zn |
|---|---|
| Calculated formula | C16 H38 Cl3 N O7 Zn |
| SMILES | [Zn](Cl)(Cl)(Cl)[OH2].[NH3+]C(C)(C)C.C1COCCOCCOCCOCCOCCO1 |
| Title of publication | Crystalline Supramolecular Gyroscope with a Water Molecule as an Ultrasmall Polar Rotator Modulated by Charge-Assisted Hydrogen Bonds. |
| Authors of publication | Li, Wang; He, Chun-Ting; Zeng, Ying; Ji, Cheng-Min; Du, Zi-Yi; Zhang, Wei-Xiong; Chen, Xiao-Ming |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 10.9602 ± 0.0005 Å |
| b | 13.9583 ± 0.0006 Å |
| c | 16.7483 ± 0.0007 Å |
| α | 90° |
| β | 104.56 ± 0.005° |
| γ | 90° |
| Cell volume | 2480 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections included in the refinement | 0.0601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197714 (current) | 2017-06-10 | cif/ Adding structures of 4126203 via cif-deposit CGI script. |
4126203.cif |
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