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Information card for entry 1560157
Preview
| Coordinates | 1560157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether] |
|---|---|
| Formula | C32 H40 F6 Fe N O6 P |
| Calculated formula | C32 H40 F6 Fe N O6 P |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C[NH2+]C.C1COc2ccccc2OCCOCCOc2c(cccc2)OCCO1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Ring rotation of ferrocene in interlocked molecules in single crystals |
| Authors of publication | Wang, Chi-Hsien; Chen, Kai-Jen; Wu, Tsung-Huan; Chang, Hung-Kai; Tsuchido, Yoshitaka; Sei, Yoshihisa; Chen, Pei-Lin; Horie, Masaki |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 3871 - 3875 |
| a | 10.2236 ± 0.0007 Å |
| b | 25.2061 ± 0.0018 Å |
| c | 13.5364 ± 0.001 Å |
| α | 90° |
| β | 110.914 ± 0.002° |
| γ | 90° |
| Cell volume | 3258.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for significantly intense reflections | 0.1775 |
| Weighted residual factors for all reflections included in the refinement | 0.193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263699 (current) | 2021-04-05 | cif/ Updating files of 1560152, 1560153, 1560154, 1560155, 1560156, 1560157, 1560158, 1560159, 1560160, 1560161, 1560162, 1560163, 1560164, 1560165, 1560166, 1560167, 1560168, 1560169, 1560170, 1560171, 1560172, 1560173, 1560174, 1560175, 1560176, 1560177 Original log message: Adding full bibliography for 1560152--1560177.cif. |
1560157.cif |
| 261157 | 2021-01-23 | cif/ Adding structures of 1560152, 1560153, 1560154, 1560155, 1560156, 1560157, 1560158, 1560159, 1560160, 1560161, 1560162, 1560163, 1560164, 1560165, 1560166, 1560167, 1560168, 1560169, 1560170, 1560171, 1560172, 1560173, 1560174, 1560175, 1560176, 1560177 via cif-deposit CGI script. |
1560157.cif |
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Users of the data should acknowledge the original authors of the
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