Information card for entry 7150522

Structure parameters

• Chemical name: 19,20-diaza-8,17-bis[1,2,2,2-tetrafluoromethyl)ethyl]-7,9,16,18-tetrafluoro-2,5,11,14-tetraoxatricyclo[13.3.1.1^6,10^]icosa-1(19),6,8,10(20),15,17-hexaene
• Formula: C20 H8 F18 N2 O4
• Calculated formula: C20 H8 F18 N2 O4
• SMILES: c12c(c(c(c(n1)OCCOc1c(c(c(c(n1)OCCO2)F)C(C(F)(F)F)(F)C(F)(F)F)F)F)C(F)(C(F)(F)F)C(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: 14.2011 ± 0.0005 Å
• b: 8.4725 ± 0.0003 Å
• c: 9.4479 ± 0.0003 Å
• α: 90°
• β: 102.114 ± 0.001°
• γ: 90°
• Cell volume: 1111.45 ± 0.07 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.0643
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1101
• 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