Information card for entry 7101763

Structure parameters

• Common name: compound 7
• Formula: C40 H26 N6 O4
• Calculated formula: C40 H26 N6 O4
• SMILES: c12ccc3ccc(nc3n1)Oc1cc3ccccc3cc1Oc1ccc3ccc(nc3n1)Oc1cc3ccccc3cc1O2.C(#N)C.C(#N)C
• Title of publication: Oxacalixarenes and oxacyclophanes containing 1,8-naphthyridines: a new class of molecular tweezers with concave-surface functionality.
• Authors of publication: Katz, Jeffrey L; Geller, Bram J; Foster, Peter D
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 10
• Pages of publication: 1026 - 1028
• a: 19.4444 ± 0.0015 Å
• b: 9.3321 ± 0.0007 Å
• c: 20.5331 ± 0.0016 Å
• α: 90°
• β: 118.049 ± 0.001°
• γ: 90°
• Cell volume: 3288.3 ± 0.4 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No