Information card for entry 7227879

Structure parameters

• Chemical name: (3-bromo-4-(dimethylamino)phenyl)(3-bromo-4-(methylamino)phenyl)methanone
• Formula: C16 H16 Br2 N2 O
• Calculated formula: C16 H16 Br2 N2 O
• SMILES: N(c1ccc(cc1Br)C(=O)c1cc(Br)c(NC)cc1)(C)C
• 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: 11.8321 ± 0.001 Å
• b: 9.9164 ± 0.0008 Å
• c: 13.5148 ± 0.001 Å
• α: 90°
• β: 94.805 ± 0.003°
• γ: 90°
• Cell volume: 1580.1 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No