Information card for entry 4118832

Structure parameters

• Formula: C43 H54 F6 Fe N O8 P
• Calculated formula: C43 H54 F6 Fe N O8 P
• 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: 10.3377 ± 0.0011 Å
• b: 11.1725 ± 0.0012 Å
• c: 19.4295 ± 0.0019 Å
• α: 87.286 ± 0.005°
• β: 79.613 ± 0.005°
• γ: 88.849 ± 0.006°
• Cell volume: 2204.7 ± 0.4 ų
• Cell temperature: 303.2 ± 0.1 K
• Ambient diffraction temperature: 303.2 ± 0.1 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 all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No