Information card for entry 4501056

Structure parameters

• Formula: C29 H31 N10 O21 S2
• Calculated formula: C29 H31 N10 O21 S2
• SMILES: [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.S(=O)(=O)(O)[O-].CS(=O)C
• 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: 22.249 ± 0.002 Å
• b: 11.9035 ± 0.0011 Å
• c: 15.5067 ± 0.0013 Å
• α: 90°
• β: 112.327 ± 0.005°
• γ: 90°
• Cell volume: 3798.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No