Information card for entry 7215568

Structure parameters

• Formula: C16 H14 Br2 N2 O2
• Calculated formula: C16 H14 Br2 N2 O2
• SMILES: Brc1ccc(cc1)NC(=O)CCC(=O)Nc1ccc(Br)cc1
• Title of publication: Halogen⋯halogen interactions in assembling β-sheets into 2D layers in the bis-(4-halo-phenylamido)alkanes and their co-crystals via inter-halogen interactions
• Authors of publication: Samai, Suman; Biradha, Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 482 - 492
• a: 17.08 ± 0.007 Å
• b: 4.813 ± 0.002 Å
• c: 9.831 ± 0.004 Å
• α: 90°
• β: 100.057 ± 0.012°
• γ: 90°
• Cell volume: 795.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200340
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No