Information card for entry 4501054

Structure parameters

• Formula: C27 H26 Br N10 O16
• Calculated formula: C27 H26 Br N10 O16
• SMILES: [Br-].[NH+](CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.O
• Title of publication: Fluoride Selectivity Induced Transformation of Charged Anion Complexes into Unimolecular Capsule of a π-Acidic Triamide Receptor Stabilized by Strong N‒H···F‒and C‒H···F‒Hydrogen Bonds
• Authors of publication: Dey, Sandeep Kumar; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4463
• a: 15.1066 ± 0.0006 Å
• b: 20.5781 ± 0.0008 Å
• c: 22.96 ± 0.0008 Å
• α: 90°
• β: 102.365 ± 0.002°
• γ: 90°
• Cell volume: 6971.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1445
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No