Information card for entry 4518158

Structure parameters

• Formula: C52 H53 Br4 F6 Fe N3 O9 P
• Calculated formula: C52 H53 Br4 F6 Fe N3 O9 P
• SMILES: Brc1cc2OCCOCCOCCOc3c(OCCOCCOCCOc2cc1Br)cc(Br)c(Br)c3.[Fe]12345678([c]9(C[NH2+]Cc%10ccc(/N=N/c%11ccccc%11)cc%10)[cH]1[cH]4[cH]3[cH]29)[cH]1[cH]7[cH]6[cH]8[cH]51.[P](F)(F)(F)(F)(F)[F-].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: 12.1045 ± 0.0003 Å
• b: 11.838 ± 0.0004 Å
• c: 39.6515 ± 0.0016 Å
• α: 90°
• β: 92.478 ± 0.003°
• γ: 90°
• Cell volume: 5676.5 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2691
• Weighted residual factors for all reflections included in the refinement: 0.2965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No