Information card for entry 1560174

Structure parameters

• Chemical name: [ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]
• Formula: C33 H42 Cl2 F6 Fe N O6 P
• Calculated formula: C33 H42 Cl2 F6 Fe N O6 P
• SMILES: [Fe]12345678([c]9(C[NH2+]C)[cH]1[cH]3[cH]4[cH]29)[cH]1[cH]5[cH]7[cH]8[cH]61.[P](F)(F)(F)(F)(F)[F-].ClCCl.O1c2c(OCCOCCOc3c(OCCOCC1)cccc3)cccc2
• 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: 9.8649 ± 0.0003 Å
• b: 11.7188 ± 0.0004 Å
• c: 16.7606 ± 0.0006 Å
• α: 94.613 ± 0.003°
• β: 95.802 ± 0.003°
• γ: 104.684 ± 0.003°
• Cell volume: 1853.36 ± 0.11 ų
• Cell temperature: 358 ± 2 K
• Ambient diffraction temperature: 358 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2456
• Weighted residual factors for all reflections included in the refinement: 0.2648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No