Information card for entry 1547745

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]8[cH]7[cH]6[cH]51.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: 10.3437 ± 0.0012 Å
• b: 11.1763 ± 0.0015 Å
• c: 19.446 ± 0.002 Å
• α: 87.24 ± 0.004°
• β: 79.489 ± 0.005°
• γ: 88.855 ± 0.004°
• Cell volume: 2207.6 ± 0.5 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: 0.1222
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No