Information card for entry 1506638

Structure parameters

• Common name: compound 10 ethyl acetate solvate
• Chemical name: 4,6,16,18,31,33-hexacyano-25,27,36-triaza- 2,8,14,20,29,35-hexaoxabicyclocalix[4]arene
• Formula: C41 H25 N9 O10
• Calculated formula: C41 H25 N9 O10
• SMILES: c12c(cc(c(Oc3cc4cc(c3)Oc3c(cc(c(Oc5cc(cc(c5)O1)Oc1c(cc(c(O4)n1)C#N)C#N)n3)C#N)C#N)n2)C#N)C#N.CC(=O)OCC.CC(=O)OCC
• 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: 15.8519 ± 0.0011 Å
• b: 11.8209 ± 0.0008 Å
• c: 21.1429 ± 0.0015 Å
• α: 90°
• β: 105.66 ± 0.001°
• γ: 90°
• Cell volume: 3814.8 ± 0.5 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 2 K
• Number of distinct elements: 4
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No