Information card for entry 1506497

Structure parameters

• Common name: compound 3e
• Chemical name: 26,28-dihydroxy-4,6,16,18-tetranitro-2,8,14,20-tetraoxacalix[4]arene
• Formula: C28 H18 N6 O14
• Calculated formula: C28 H18 N6 O14
• SMILES: c12c(cc(c(c1)Oc1c(c(ccc1)Oc1c(cc(c(c1)Oc1cccc(c1O)O2)N(=O)=O)N(=O)=O)O)N(=O)=O)N(=O)=O.C(#N)C.C(#N)C
• 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: 17.22 ± 0.002 Å
• b: 8.4231 ± 0.001 Å
• c: 21.729 ± 0.003 Å
• α: 90°
• β: 110.017 ± 0.002°
• γ: 90°
• Cell volume: 2961.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No