Information card for entry 4515880

Structure parameters

• Chemical name: 2,2,2-Tribromo-<i>N</i>-phenylacetamide
• Formula: C8 H6 Br3 N O
• Calculated formula: C8 H6 Br3 N O
• SMILES: c1(ccccc1)NC(=O)C(Br)(Br)Br
• Title of publication: Supramolecular Packing of a Series of <i>N</i>-Phenylamides and the Role of NH···O=C Interactions.
• Authors of publication: Pagliari, Anderson B.; Orlando, Tainára; Salbego, Paulo R. S.; Zimmer, Geórgia C; Hörner, Manfredo; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Marcos A. P.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 13850 - 13861
• a: 10.1863 ± 0.0008 Å
• b: 9.1483 ± 0.0007 Å
• c: 11.8856 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1107.59 ± 0.15 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2325
• Weighted residual factors for all reflections included in the refinement: 0.2372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No