Information card for entry 1560157

Structure parameters

• 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 ų
• 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