Information card for entry 7151941

Structure parameters

• Formula: C56 H34 N6 O2
• Calculated formula: C56 H34 N6 O2
• SMILES: O1c2ccc3ccc(nc3n2)Nc2ccc3C4c5ccc(Nc6ccc7ccc(nc7n6)Oc6ccc7C8c9ccc1cc9C(c1ccccc81)c7c6)cc5C(c1c4cccc1)c3c2
• Title of publication: Hg(2+) recognition by triptycene-derived heteracalixarenes: selectivity tuned by bridging heteroatoms and macrocyclic cavity.
• Authors of publication: Hu, Shu-Zhen; Chen, Chuan-Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 5838 - 5844
• a: 11.543 ± 0.004 Å
• b: 19.853 ± 0.007 Å
• c: 12.183 ± 0.005 Å
• α: 90°
• β: 97.935 ± 0.004°
• γ: 90°
• Cell volume: 2765.2 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1157
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2137
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No