Information card for entry 1547756

Structure parameters

• Formula: C43 H54 F6 Fe N O8 P
• Calculated formula: C43 H54 F6 Fe N O8 P
• SMILES: [Fe]12345678([c]9(C[NH2+]Cc%10ccc(cc%10)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.O1c2ccccc2OCCOCCOCCOc2c(OCCOCCOCC1)cccc2.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Rapid and reversible photoinduced switching of a rotaxane crystal
• Authors of publication: Kai-Jen Chen; Ya-Ching Tsai; Yuji Suzaki; Kohtaro Osakada; Atsushi Miura; Masaki Horie
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 13321
• a: 10.391 ± 0.002 Å
• b: 11.288 ± 0.003 Å
• c: 19.483 ± 0.004 Å
• α: 87.29 ± 0.008°
• β: 80.485 ± 0.009°
• γ: 88.65 ± 0.008°
• Cell volume: 2251 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1561
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.2536
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No