Information card for entry 7251096

Structure parameters

• Formula: C22 H22 Br2 O2
• Calculated formula: C22 H22 Br2 O2
• Title of publication: Tetrameric H-shaped assemblies as a motif in inclusion crystals of bent-shaped host molecules having nitrophenol moieties
• Authors of publication: Kawahata, Masatoshi; Makino, Hayahide; Hyodo, Tadashi; Tominaga, Masahide; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 13.123 ± 0.003 Å
• b: 11.645 ± 0.002 Å
• c: 12.458 ± 0.002 Å
• α: 90°
• β: 106.293 ± 0.002°
• γ: 90°
• Cell volume: 1827.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0188
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No