Information card for entry 8105645

Structure parameters

• Chemical name: 3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-one
• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• Title of publication: Crystal structure of 3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-one, C16H12O2
• Authors of publication: Smit, Jireh B. M.; Marais, Charlene; Malan, Frederick P.; Bezuidenhout, Barend C. B.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 359 - 360
• a: 15.7947 ± 0.001 Å
• b: 6.2958 ± 0.0004 Å
• c: 12.2787 ± 0.0008 Å
• α: 90°
• β: 94.216 ± 0.002°
• γ: 90°
• Cell volume: 1217.69 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No