Information card for entry 7248908

Structure parameters

• Formula: C50 H42 O2
• Calculated formula: C50 H42 O2
• Title of publication: Comprehensive analysis of C–H⋯π(alkyne) interactions in the crystal packing of diastereomers of 1,2-di(7′-methoxynaphth-1′-yl)-3,6-di(4′′-n-propylphenylethynyl)benzene
• Authors of publication: Nakamura, Minami; Kashiwagi, Yukiyasu; Morisue, Mitsuhiko
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 29
• Pages of publication: 3964 - 3972
• a: 9.5381 ± 0.0001 Å
• b: 11.076 ± 0.0001 Å
• c: 18.5558 ± 0.0002 Å
• α: 97.365 ± 0.001°
• β: 102.275 ± 0.001°
• γ: 93.924 ± 0.001°
• Cell volume: 1890.41 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No