Information card for entry 1560153

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(C[NH2+]Cc%10ccc(cc%10)C)[cH]1[cH]3[cH]5[cH]29)[cH]1[cH]6[cH]8[cH]4[cH]71.O1CCOCCOCCOCCOc2c(cccc2)OCCOCCOCCOCCOc2c1cccc2.[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: 11.3327 ± 0.0002 Å
• b: 11.4193 ± 0.0002 Å
• c: 19.3877 ± 0.0004 Å
• α: 82.951 ± 0.002°
• β: 80.729 ± 0.002°
• γ: 77.436 ± 0.002°
• Cell volume: 2406.89 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No