Information card for entry 4518159

Structure parameters

• Formula: C88 H106 F12 Fe N6 O18 P2
• Calculated formula: C88 H106 F12 Fe N6 O18 P2
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(C[NH2+]Cc1ccc(cc1)/N=N/c1ccc(cc1)OC)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C[NH2+]Cc1ccc(cc1)/N=N/c1ccc(cc1)OC.C1COCCOCCOc2ccccc2OCCOCCOCCOc2ccccc2O1.[P](F)(F)(F)(F)(F)[F-].C1COCCOCCOc2ccccc2OCCOCCOCCOc2ccccc2O1.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.3843 ± 0.0007 Å
• b: 11.6552 ± 0.0008 Å
• c: 20.2841 ± 0.0014 Å
• α: 98.403 ± 0.002°
• β: 103.009 ± 0.002°
• γ: 93.923 ± 0.002°
• Cell volume: 2353.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 199.99 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: 0.1555
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No