Information card for entry 4122238

Structure parameters

• Formula: C18 H12 Cl2 N10
• Calculated formula: C18 H12 Cl2 N10
• SMILES: c1(nc2nc(n1)Nc1cccc(c1)Nc1nc(Nc3cc(N2)ccc3)nc(n1)Cl)Cl
• 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: 10.127 ± 0.002 Å
• b: 12.04 ± 0.002 Å
• c: 15.569 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1898.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No