Information card for entry 1547753

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: 10.3528 ± 0.0005 Å
• b: 11.195 ± 0.0005 Å
• c: 19.3916 ± 0.0008 Å
• α: 87.3094 ± 0.001°
• β: 80.1334 ± 0.0009°
• γ: 88.7511 ± 0.001°
• Cell volume: 2211.58 ± 0.17 ų
• Cell temperature: 333 ± 2 K
• Ambient diffraction temperature: 333 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No