Information card for entry 7227878

Structure parameters

• Chemical name: 3,3?-Dibromo-4,4?-dimethoxybenzophenone
• Formula: C15 H12 Br2 O3
• Calculated formula: C15 H12 Br2 O3
• SMILES: Brc1c(OC)ccc(c1)C(=O)c1ccc(OC)c(Br)c1
• Title of publication: Halogen-bonded dimers and ribbons from the self-assembly of 3-halobenzophenones
• Authors of publication: Vaz, Patrícia A. A. M.; Rocha, João; Silva, Artur M. S.; Guieu, Samuel
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 2202
• a: 7.2012 ± 0.0007 Å
• b: 10.0238 ± 0.001 Å
• c: 10.6964 ± 0.001 Å
• α: 84.21 ± 0.003°
• β: 81.717 ± 0.003°
• γ: 70.242 ± 0.003°
• Cell volume: 717.94 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No