Information card for entry 7243145

Structure parameters

• Formula: C43 H54 As0.49 F6 Fe N O8 P0.51
• Calculated formula: C43 H54 As0.488 F6 Fe N O8 P0.512
• Title of publication: Further investigations of the crystal-to-crystal phase transition of a [2]pseudorotaxane composed of ferrocene-terminated dialkylammonium and dibenzo[24]crown-8-ether
• Authors of publication: Suzaki, Yuji; Fukuchi, Yugo; Tadami, Hiroko; Koizumi, Take-aki; Osakada, Kohtaro; Ide, Tomohito; Horie, Masaki; Hoshino, Norihisa; Akutagawa, Tomoyuki
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 5944 - 5952
• a: 10.204 ± 0.002 Å
• b: 11.089 ± 0.003 Å
• c: 19.442 ± 0.004 Å
• α: 86.955 ± 0.006°
• β: 77.616 ± 0.004°
• γ: 88.875 ± 0.006°
• Cell volume: 2145.6 ± 0.8 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.3708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.343
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No