Information card for entry 1560152

Structure parameters

• Chemical name: [N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether]
• Formula: C47 H62 F6 Fe N O10 P
• Calculated formula: C47 H62 F6 Fe N O10 P
• SMILES: [Fe]12345678([c]9([cH]2[cH]6[cH]7[cH]59)C[NH2+]Cc2ccc(cc2)C)[cH]2[cH]3[cH]1[cH]8[cH]42.O1CCOc2c(OCCOCCOCCOCCOc3c(OCCOCCOCC1)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: 11.2754 ± 0.0003 Å
• b: 11.2786 ± 0.0002 Å
• c: 19.1955 ± 0.0004 Å
• α: 81.762 ± 0.002°
• β: 83.501 ± 0.002°
• γ: 76.134 ± 0.002°
• Cell volume: 2337.6 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No