Information card for entry 7244904

Structure parameters

• Formula: C54 H56 Cl4 I4 N8 O4
• Calculated formula: C54 H56 Cl4 I4 N8 O4
• Title of publication: Halogen-bonded architectures of multivalent calix[4]arenes
• Authors of publication: Gullo, Maria Chiara; Marchiò, Luciano; Casnati, Alessandro; Baldini, Laura
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 13.1998 ± 0.0018 Å
• b: 14.997 ± 0.002 Å
• c: 30.958 ± 0.004 Å
• α: 100.754 ± 0.004°
• β: 90.152 ± 0.004°
• γ: 105.402 ± 0.004°
• Cell volume: 5795.7 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0969
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No