Information card for entry 4118838

Structure parameters

• Formula: C37 H50 F6 Fe N O8 P
• Calculated formula: C37 H50 F6 Fe N O8 P
• SMILES: [Fe]12345678([c]9(C[NH2+]CC)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[P](F)(F)(F)(F)(F)[F-].O1c2ccccc2OCCOCCOCCOc2c(OCCOCCOCC1)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: 10.669 ± 0.008 Å
• b: 11.889 ± 0.01 Å
• c: 16.255 ± 0.011 Å
• α: 78.87 ± 0.03°
• β: 77.94 ± 0.03°
• γ: 85.64 ± 0.03°
• Cell volume: 1977 ± 3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No