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Information card for entry 1560154
Preview
Coordinates | 1560154.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether] |
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Formula | C47 H62 F6 Fe N O10 P |
Calculated formula | C47 H62 F6 Fe N O10 P |
SMILES | [Fe]12345678([c]9([cH]1[cH]7[cH]6[cH]49)C[NH2+]Cc1ccc(cc1)C)[cH]1[cH]3[cH]2[cH]8[cH]51.O1c2c(OCCOCCOCCOCCOc3c(OCCOCCOCCOCC1)cccc3)cccc2.[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 | 11.2781 ± 0.0002 Å |
b | 11.2893 ± 0.0002 Å |
c | 19.213 ± 0.0003 Å |
α | 83.432 ± 0.001° |
β | 81.586 ± 0.001° |
γ | 76.335 ± 0.001° |
Cell volume | 2343.29 ± 0.07 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0328 |
Residual factor for significantly intense reflections | 0.031 |
Weighted residual factors for significantly intense reflections | 0.0858 |
Weighted residual factors for all reflections included in the refinement | 0.0872 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1560154.html
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Users of the data should acknowledge the original authors of the
structural data.