Information card for entry 4118836

Structure parameters

• Formula: C43 H54 As F6 Fe N O8
• Calculated formula: C43 H54 As F6 Fe N O8
• SMILES: [As](F)(F)(F)(F)([F-])F.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C[NH2+]Cc1ccc(cc1)C.O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2
• Title of publication: Thermally-Induced Phase Transition of Pseudorotaxane Crystals: Changes in Conformation and Interaction of the Molecules and Optical Properties of the Crystals
• Authors of publication: Masaki Horie; Yuji Suzaki; Daisuke Hashizume; Tomoko Abe; Tiendi Wu; Takafumi Sassa; Takuya Hosokai; Kohtaro Osakada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17932 - 17944
• a: 10.1083 ± 0.0015 Å
• b: 11.6133 ± 0.0017 Å
• c: 17.984 ± 0.002 Å
• α: 85.696 ± 0.004°
• β: 87.424 ± 0.005°
• γ: 88.937 ± 0.004°
• Cell volume: 2102.8 ± 0.5 ų
• Cell temperature: 113.1 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 significantly intense reflections: 0.0288
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.606
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No