Information card for entry 2022800

Structure parameters

• Chemical name: 1-(4-Bromophenyl)but-3-yn-1-one
• Formula: C10 H7 Br O
• Calculated formula: C10 H7 Br O
• Title of publication: Crystal structure of 1-(4-bromophenyl)but-3-yn-1-one
• Authors of publication: Siddiqui, Shaziyaparveen K.; Ramana, C. V.; Gonnade, Rajesh G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 7
• a: 4.471 ± 0.002 Å
• b: 9.032 ± 0.004 Å
• c: 21.652 ± 0.011 Å
• α: 90°
• β: 92.252 ± 0.008°
• γ: 90°
• Cell volume: 873.7 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes