Information card for entry 2223918

Structure parameters

• Chemical name: 2-Bromo-1,3-bis(4-chlorophenyl)prop-2-en-1-one
• Formula: C15 H9 Br Cl2 O
• Calculated formula: C15 H9 Br Cl2 O
• SMILES: c1cc(ccc1C(=O)C(=C\c1ccc(cc1)Cl)\Br)Cl
• Title of publication: 2-Bromo-1,3-bis(4-chlorophenyl)prop-2-en-1-one
• Authors of publication: Harrison, William T. A.; Hakim Al-Arique, Q. N. M.; Narayana, B.; Yathirajan, H. S.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2648
• a: 7.7416 ± 0.0003 Å
• b: 9.7981 ± 0.0004 Å
• c: 9.6717 ± 0.0003 Å
• α: 90°
• β: 109.075 ± 0.002°
• γ: 90°
• Cell volume: 693.34 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes