Information card for entry 7051778

Structure parameters

• Formula: C32 H18 N4 O14
• Calculated formula: C32 H18 N4 O14
• SMILES: c12cc3cc(c1)OCc1ccc(COc4cc(cc(c4)Oc4cc(O2)c(cc4N(=O)=O)N(=O)=O)Oc2cc(O3)c(N(=O)=O)cc2N(=O)=O)cc1
• Title of publication: Inclusion of electrochemically active guests by novel oxacalixarene hosts
• Authors of publication: Sobransingh, David; Dewal, Mahender B.; Hiller, Jacob; Smith, Mark D.; Shimizu, Linda S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 24
• a: 8.8759 ± 0.0008 Å
• b: 12.7053 ± 0.0012 Å
• c: 16.6618 ± 0.0015 Å
• α: 90°
• β: 103.925 ± 0.002°
• γ: 90°
• Cell volume: 1823.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No