Information card for entry 4518162

Structure parameters

• Formula: C52 H66 F6 Fe N3 O10 P
• Calculated formula: C52 H66 F6 Fe N3 O10 P
• SMILES: [Fe]12345678([c]9([cH]1[cH]8[cH]4[cH]29)C[NH2+]Cc1ccc(/N=N/c2ccc(O)cc2)cc1)[cH]1[cH]5[cH]7[cH]3[cH]61.[P](F)(F)(F)(F)(F)[F-].O1CCOc2c(OCCOCCOCCOc3c(OCCOCC1)cccc3)cccc2.O(CC)CC
• Title of publication: Photoinduced Mechanical Motions of Pseudorotaxane Crystals Composed of Azobenzene and Ferrocenyl Groups on an Axle and a Crown Ether Ring
• Authors of publication: Cheng, Shao-Chi; Wang, Chi-Hsien; Lin, Yi-Chia; Tsuchido, Yoshitaka; Suzaki, Yuji; Sei, Yoshihisa; Kuo, Ting-Shen; Horie, Masaki
• Journal of publication: ACS Applied Materials & Interfaces
• Year of publication: 2020
• a: 10.1929 ± 0.0004 Å
• b: 11.6834 ± 0.0005 Å
• c: 21.6043 ± 0.0008 Å
• α: 87.155 ± 0.003°
• β: 85.445 ± 0.003°
• γ: 87.005 ± 0.003°
• Cell volume: 2558.5 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1159
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No