Information card for entry 7227876

Structure parameters

• Common name: (3-bromo-4-(dimethylamino)phenyl)(4-(dimethylamino)phenyl)methanone
• Chemical name: (3-bromo-4-(dimethylamino)phenyl)(4-(dimethylamino)phenyl)methanone
• Formula: C17 H19 Br N2 O
• Calculated formula: C17 H19 Br N2 O
• SMILES: Brc1cc(C(=O)c2ccc(N(C)C)cc2)ccc1N(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: 9.6422 ± 0.0003 Å
• b: 9.6691 ± 0.0004 Å
• c: 10.1342 ± 0.0004 Å
• α: 66.683 ± 0.002°
• β: 71.511 ± 0.001°
• γ: 67.162 ± 0.001°
• Cell volume: 784.58 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No