Information card for entry 2023349

Structure parameters

• Common name: 2,2-Dibromo-1-(<i>p</i>-tolyl)ethan-1-one
• Chemical name: 2,2-Dibromo-1-(4-methylphenyl)ethan-1-one
• Formula: C9 H8 Br2 O
• Calculated formula: C9 H8 Br2 O
• SMILES: BrC(Br)C(=O)c1ccc(cc1)C
• Title of publication: Syntheses, crystal structures, Hirshfeld surface analyses and crystal voids of 1-(4-bromophenyl)-2,2-dichloroethan-1-one and 2,2-dibromo-1-(p-tolyl)ethan-1-one
• Authors of publication: Gurbanov, Atash V.; Guseinov, Firudin I.; Samigullina, Aida I.; Hökelek, Tuncer; Hasanov, Khudayar I.; Javadzade, Tahir A.; Belay, Alebel N.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 6.6243 ± 0.0001 Å
• b: 9.9574 ± 0.0001 Å
• c: 14.3804 ± 0.0002 Å
• α: 90°
• β: 92.52 ± 0.001°
• γ: 90°
• Cell volume: 947.63 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0274
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No