Information card for entry 7243152

Structure parameters

• Formula: C43 H54 F6 Fe N O8 P
• Calculated formula: C43 H54 F6 Fe N O8 P
• 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: 21.497 ± 0.005 Å
• b: 9.893 ± 0.002 Å
• c: 22.324 ± 0.005 Å
• α: 90°
• β: 116.199 ± 0.002°
• γ: 90°
• Cell volume: 4259.9 ± 1.6 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No