Information card for entry 4118834

Structure parameters

• Formula: C43 H54 F6 Fe N O8 P
• Calculated formula: C43 H54 F6 Fe N O8 P
• SMILES: [Fe]12345678([c]9(C[NH2+]Cc%10ccc(cc%10)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.O1c2ccccc2OCCOCCOCCOc2c(OCCOCCOCC1)cccc2.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.211 ± 0.004 Å
• b: 11.919 ± 0.006 Å
• c: 18.54 ± 0.007 Å
• α: 85.67 ± 0.03°
• β: 86.5 ± 0.03°
• γ: 87.66 ± 0.04°
• Cell volume: 2244.3 ± 1.7 ų
• Cell temperature: 401.2 ± 0.2 K
• Ambient diffraction temperature: 401.2 ± 0.2 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: 0.1957
• Residual factor for significantly intense reflections: 0.1097
• Weighted residual factors for significantly intense reflections: 0.2798
• Weighted residual factors for all reflections included in the refinement: 0.3624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No