Information card for entry 4122240

Structure parameters

• Formula: C20 H18 Cl2 N9 O2.5
• Calculated formula: C20 H15 Cl2 N9 O2.5
• SMILES: Clc1nc2nc(n1)N(c1cccc(N(c3nc(Cl)nc(Oc4cc(N2)ccc4)n3)C)c1)C.O.O
• Title of publication: A General and High Yielding Fragment Coupling Synthesis of Heteroatom-Bridged Calixarenes and the Unprecedented Examples of Calixarene Cavity Fine-Tuned by Bridging Heteroatoms
• Authors of publication: Wang, Mei-Xiang; Yang, Hai-Bo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Journal issue: 47
• Pages of publication: 15412
• a: 18.444 ± 0.001 Å
• b: 18.7666 ± 0.0014 Å
• c: 13.6773 ± 0.0016 Å
• α: 90°
• β: 104.276 ± 0.004°
• γ: 90°
• Cell volume: 4587.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2293
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.601
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No