Information card for entry 7159253

Structure parameters

• Formula: C31 H51 Br Cl N3 O2
• Calculated formula: C31 H51 Br Cl N3 O2
• SMILES: c1(ccc(cc1)NC(=O)c1c(c(c(C)[nH]1)C(=O)C)C)Br.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-]
• Title of publication: Bimodal structural tuning of pyrrole-2-carboxamide-based transmembrane ion transport systems.
• Authors of publication: Roy, Naveen J.; Pujari, Parappa L.; Talukdar, Pinaki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 3323 - 3329
• a: 7.5114 ± 0.0014 Å
• b: 23.535 ± 0.004 Å
• c: 18.064 ± 0.003 Å
• α: 90°
• β: 90.01 ± 0.01°
• γ: 90°
• Cell volume: 3193.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1339
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No