Information card for entry 7248909

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: 13.4062 ± 0.0001 Å
• b: 13.48 ± 0.0001 Å
• c: 20.5669 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3716.76 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No