Information card for entry 4027686

Structure parameters

• Formula: C40.25 H34.5 Cl0.5 N12
• Calculated formula: C40.25 H34.5 Cl0.5 N12
• 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: 10.6023 ± 0.0009 Å
• b: 13.3109 ± 0.0012 Å
• c: 13.4391 ± 0.0012 Å
• α: 109.33 ± 0.008°
• β: 101.227 ± 0.007°
• γ: 98.434 ± 0.007°
• Cell volume: 1709.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No