Information card for entry 7231535

Structure parameters

• Formula: C38 H39 Cl2 N4 O6
• Calculated formula: C38 H39 Cl2 N4 O6
• Title of publication: Separation of p-xylene from aromatic compounds through specific inclusion by acyclic host molecule
• Authors of publication: Kawahata, Masatoshi; Hyodo, Tadashi; Tominaga, Masahide; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 38
• Pages of publication: 5667
• a: 10.768 ± 0.0005 Å
• b: 12.2601 ± 0.0006 Å
• c: 13.3043 ± 0.0006 Å
• α: 97.054 ± 0.002°
• β: 101.999 ± 0.002°
• γ: 98.839 ± 0.002°
• Cell volume: 1675.71 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No