Information card for entry 7200410

Structure parameters

• Formula: C41 H43 Br N2 O4
• Calculated formula: C41 H43 Br N2 O4
• SMILES: Brc1c(C(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(NC(=O)C23CC4CC(CC(C2)C4)C3)cc1.O=C(OCC)C
• 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: 11.8909 ± 0.0011 Å
• b: 10.2401 ± 0.0009 Å
• c: 28.515 ± 0.003 Å
• α: 90°
• β: 92.568 ± 0.002°
• γ: 90°
• Cell volume: 3468.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No