Information card for entry 1547755

Structure parameters

• Formula: C43 H54 F6 Fe N O8 P
• Calculated formula: C43 H54 F6 Fe N O8 P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH2+]Cc1ccc(cc1)C)[cH]1[cH]5[cH]6[cH]7[cH]81.[P](F)(F)(F)(F)(F)[F-].C1COCCOCCOc2ccccc2OCCOCCOCCOc2ccccc2O1
• 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: 10.3843 ± 0.0006 Å
• b: 11.2809 ± 0.0006 Å
• c: 19.3678 ± 0.0011 Å
• α: 87.3201 ± 0.0013°
• β: 81.11 ± 0.0012°
• γ: 88.5831 ± 0.0013°
• Cell volume: 2238.8 ± 0.2 ų
• Cell temperature: 378 ± 2 K
• Ambient diffraction temperature: 378 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No