Information card for entry 7200408

Structure parameters

• Formula: C50 H43 Br N2 O4
• Calculated formula: C50 H43 Br N2 O4
• SMILES: Brc1c(cc(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.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: 10.0756 ± 0.0013 Å
• b: 13.5573 ± 0.0017 Å
• c: 16.036 ± 0.002 Å
• α: 99.681 ± 0.003°
• β: 95.973 ± 0.002°
• γ: 99.563 ± 0.002°
• Cell volume: 2109.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1139
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No