Information card for entry 7250638

Structure parameters

• Formula: C46 H63.5 Cl1.5 N5 O4
• Calculated formula: C46 H63.5 Cl1.5 N5 O4
• Title of publication: A self-assembled supramolecular capsule that cocrystallizes with 1,4-disubstituted benzene derivatives
• Authors of publication: Wu, Yingcong; Ma, Wanzun; Wei, Dehui; Liu, Gen; Wei, Huiqi; Zhao, Xinyun; Wu, Lamei; Huang, Zhengxi; Zhang, Zhan
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 2287 - 2291
• a: 12.6355 ± 0.0006 Å
• b: 14.5471 ± 0.0007 Å
• c: 15.0531 ± 0.0007 Å
• α: 61.623 ± 0.002°
• β: 70.727 ± 0.002°
• γ: 67.089 ± 0.002°
• Cell volume: 2206.18 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0637
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: Synchrotron
• Diffraction radiation X-ray symbol: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No