Information card for entry 7101928

Structure parameters

• Formula: C43 H61 F N6 O2
• Calculated formula: C43 H61 F N6 O2
• SMILES: [F-].O=C(Nc1cccc2c(c([nH]c12)C)C)c1nc(ccc1)C(=O)Nc1cccc2c1[nH]c(c2C)C.[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: 9.8813 ± 0.0004 Å
• b: 18.1336 ± 0.0007 Å
• c: 11.4775 ± 0.0005 Å
• α: 90°
• β: 103.333 ± 0.002°
• γ: 90°
• Cell volume: 2001.15 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No