Information card for entry 7200411

Structure parameters

• Formula: C26 H19 Br N2 O3
• Calculated formula: C26 H19 Br N2 O3
• SMILES: Brc1ccc(cc1C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N(=O)=O
• Title of publication: Intramolecular six-membered N‒H⋯Br and N‒H⋯I hydrogen bonding in aromatic amides in the absence of competing interactions
• Authors of publication: Zhu, Yuan-Yuan; Jiang, Long; Li, Zhan-Ting
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 235
• a: 8.292 ± 0.002 Å
• b: 9.416 ± 0.003 Å
• c: 15.73 ± 0.004 Å
• α: 77.792 ± 0.003°
• β: 85.614 ± 0.003°
• γ: 65.372 ± 0.003°
• Cell volume: 1091.1 ± 0.5 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: 0.0448
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No