Information card for entry 4501057

Structure parameters

• Formula: C47 H72 F N11 O21 S2
• Calculated formula: C47 H72 F N11 O21 S2
• SMILES: [F-].O=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)NCCN(CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.S(=O)(C)C.S(C)(C)=O.O.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: 9.8296 ± 0.0006 Å
• b: 19.1561 ± 0.0013 Å
• c: 19.1973 ± 0.0013 Å
• α: 61.201 ± 0.003°
• β: 83.109 ± 0.004°
• γ: 89.652 ± 0.004°
• Cell volume: 3139.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1536
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No