Information card for entry 7227880

Structure parameters

• Chemical name: (4-(dimethylamino)-3-iodophenyl)(3-iodo-4-(methylamino)phenyl)methanone
• Formula: C16 H16 I2 N2 O
• Calculated formula: C16 H16 I2 N2 O
• SMILES: N(C)c1c(I)cc(C(=O)c2ccc(N(C)C)c(I)c2)cc1
• 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: 12.2967 ± 0.0005 Å
• b: 9.6212 ± 0.0005 Å
• c: 14.0625 ± 0.0006 Å
• α: 90°
• β: 96.74 ± 0.002°
• γ: 90°
• Cell volume: 1652.22 ± 0.13 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: 0.0344
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No