Information card for entry 1506637

Structure parameters

• Common name: compound 4 acetone solvate
• Chemical name: 4,6,16,18,31,33-hexanitro-2,8,14,20,29,35- hexaoxabicyclocalix[4]arene
• Formula: C36 H24 N6 O20
• Calculated formula: C36 H24 N6 O20
• SMILES: O=N(=O)c1cc(N(=O)=O)c2Oc3cc4Oc5c(N(=O)=O)cc(N(=O)=O)c(Oc6cc(Oc7c(N(=O)=O)cc(N(=O)=O)c(Oc(c4)c3)c7)cc(Oc1c2)c6)c5.O=C(C)C.O=C(C)C
• Title of publication: Single-step synthesis of D3h-symmetric bicyclooxacalixarenes.
• Authors of publication: Katz, Jeffrey L.; Selby, Kevin J.; Conry, Rebecca R.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 3505 - 3507
• a: 9.3865 ± 0.0008 Å
• b: 21.2279 ± 0.0017 Å
• c: 18.8177 ± 0.0015 Å
• α: 90°
• β: 91.394 ± 0.001°
• γ: 90°
• Cell volume: 3748.4 ± 0.5 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No