Information card for entry 4027690

Structure parameters

• Formula: C43 H46.5 Cl5 N13 Ni O11
• Calculated formula: C41.5 H43.5 Cl2 N13 Ni O10.996
• 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: 12.7471 ± 0.0005 Å
• b: 13.9306 ± 0.0005 Å
• c: 15.8655 ± 0.0006 Å
• α: 96.018 ± 0.003°
• β: 93.271 ± 0.003°
• γ: 92.071 ± 0.003°
• Cell volume: 2794.7 ± 0.18 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No