Information card for entry 7150520

Structure parameters

• Formula: C24 H16 F18 N2 O6
• Calculated formula: C24 H16 F18 N2 O6
• SMILES: O1c2nc(OCCOCCOc3nc(OCCOCC1)c(c(c3F)C(C(F)(F)F)(C(F)(F)F)F)F)c(c(c2F)C(C(F)(F)F)(C(F)(F)F)F)F
• Title of publication: Polyhalogenated heterocyclic compounds. Macrocycles from perfluoro-4-isopropylpyridinePart 50. For part 49 see ref. 1.
• Authors of publication: Chambers, Richard D.; Hoskin, Philip R.; Kenwright, Alan R.; Khalil, Ali; Richmond, Paul; Sandford, Graham; Yufit, Dmitrii S.; Howard, Judith A. K.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 12
• Pages of publication: 2137
• a: 11.0542 ± 0.0004 Å
• b: 14.1784 ± 0.0005 Å
• c: 18.7552 ± 0.0006 Å
• α: 90°
• β: 102.96 ± 0.001°
• γ: 90°
• Cell volume: 2864.64 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No