Information card for entry 7229558

Structure parameters

• Formula: C45.31 H57.63 F6 N O9.77 P
• Calculated formula: C45.319 H57.638 F6 N O9.773 P
• Title of publication: Preparation and crystal structures of charge-transfer complexes of acyclic host molecules bearing pyrogallol derivatives with paraquat
• Authors of publication: Kawahata, Masatoshi; Tominaga, Masahide; Maekawa, Yumi; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.6535 ± 0.0016 Å
• b: 12.475 ± 0.002 Å
• c: 18.922 ± 0.003 Å
• α: 83.815 ± 0.006°
• β: 84.842 ± 0.006°
• γ: 76.722 ± 0.006°
• Cell volume: 2199.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No