Information card for entry 7200341

Structure parameters

• Formula: C18 H18 Br2 N2 O2
• Calculated formula: C18 H18 Br2 N2 O2
• SMILES: Brc1ccc(cc1)NC(=O)CCCCC(=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: 4.9461 ± 0.0005 Å
• b: 8.6603 ± 0.0009 Å
• c: 10.7293 ± 0.0011 Å
• α: 90.812 ± 0.003°
• β: 100.267 ± 0.003°
• γ: 96.325 ± 0.003°
• Cell volume: 449.21 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No