Information card for entry 7102651

Structure parameters

• Common name: Compound 2
• Chemical name: Compound 2
• Formula: C58 H23 F16 N5 O8
• Calculated formula: C58 H23 F16 N5 O8
• SMILES: c1(c(c(cc(c1F)F)F)F)N1C(=O)c2cccc(c2)C(=O)N(c2c(c(cc(c2F)F)F)F)C(=O)c2cc(ccc2)C(=O)N(c2c(c(cc(c2F)F)F)F)C(=O)c2cc(ccc2)C(=O)N(C(=O)c2cc(ccc2)C1=O)c1c(c(cc(c1F)F)F)F.CC#N
• Title of publication: Imide linked "4 + 4" macrocycles formed by condensation of isophthaloyl dichloride and tetra- or penta-fluoroaniline.
• Authors of publication: Evans, Louise S; Gale, Philip A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 11
• Pages of publication: 1286 - 1287
• a: 17.9621 ± 0.0005 Å
• b: 13.2143 ± 0.0003 Å
• c: 23.3857 ± 0.0006 Å
• α: 90°
• β: 112.58°
• γ: 90°
• Cell volume: 5125.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No