Information card for entry 4027685

Structure parameters

• Formula: C41 H41 N13 O2
• Calculated formula: C41 H41 N13 O2
• SMILES: OC.OC.n1c2N3c4nc(N(c5nc(N(c6nc(N(c1ccc2)C)ccc6)C)ccc5)c1nc(N(C)c2nc(N(C)c5nc3ccc5)ccc2)ccc1)ccc4
• Title of publication: Synthesis, Structure and Metal Binding Property of Internally 1,3-Arylene-Bridged Azacalix[6]aromatics
• Authors of publication: Yi-Xin Fang; Liang Zhao; De-Xian Wang; Mei-Xiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10073 - 10082
• a: 23.581 ± 0.005 Å
• b: 15.123 ± 0.003 Å
• c: 10.468 ± 0.002 Å
• α: 90°
• β: 94.086 ± 0.004°
• γ: 90°
• Cell volume: 3723.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1441
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No