Information card for entry 7101927

Structure parameters

• Formula: C43 H61 Cl N6 O2
• Calculated formula: C43 H61 Cl N6 O2
• SMILES: [Cl-].[nH]1c(C)c(C)c2cccc(NC(=O)c3nc(ccc3)C(=O)Nc3cccc4c3[nH]c(c4C)C)c12.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Isophthalamides and 2,6-dicarboxamidopyridines with pendant indole groups: a 'twisted' binding mode for selective fluoride recognition.
• Authors of publication: Bates, Gareth W; Gale, Philip A; Light, Mark E
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 21
• Pages of publication: 2121 - 2123
• a: 16.1573 ± 0.0003 Å
• b: 15.368 ± 0.0003 Å
• c: 17.4031 ± 0.0002 Å
• α: 90°
• β: 109.859 ± 0.001°
• γ: 90°
• Cell volume: 4064.3 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No