Information card for entry 1506496

Structure parameters

• Common name: compound 3b
• Chemical name: 11,23-dimethyl-4,6,16,18-tetranitro-2,8,14,20-tetraoxacalix[4]arene
• Formula: C26 H16 N4 O12
• Calculated formula: C26 H16 N4 O12
• SMILES: c12c(cc(c(c1)Oc1cc(cc(c1)C)Oc1c(cc(c(c1)Oc1cc(cc(c1)O2)C)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Synthesis of functionalized oxacalix[4]arenes.
• Authors of publication: Katz, Jeffrey L.; Feldman, Michael B.; Conry, Rebecca R.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 91 - 94
• a: 12.3501 ± 0.0014 Å
• b: 18.786 ± 0.002 Å
• c: 10.827 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2512 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No