Information card for entry 4118837

Structure parameters

• Formula: C42 H52 F6 Fe N O8 P
• Calculated formula: C42 H52 F6 Fe N O8 P
• SMILES: [Fe]12345678([c]9(C[NH2+]Cc%10ccccc%10)[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-].O1CCOCCOCCOc2c(OCCOCCOCCOc3ccccc13)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: 11.714 ± 0.0017 Å
• b: 16.999 ± 0.002 Å
• c: 10.2955 ± 0.0014 Å
• α: 93.325 ± 0.004°
• β: 92.377 ± 0.003°
• γ: 88.795 ± 0.003°
• Cell volume: 2044.5 ± 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: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No