Information card for entry 7200407

Structure parameters

• Formula: C27 H22 Cl3 I N2 O
• Calculated formula: C27 H22 Cl3 I N2 O
• SMILES: Ic1ccc(cc1C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N.C(Cl)(Cl)Cl
• 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: 13.107 ± 0.005 Å
• b: 10.608 ± 0.004 Å
• c: 19.586 ± 0.008 Å
• α: 90°
• β: 102.603 ± 0.005°
• γ: 90°
• Cell volume: 2657.6 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No