Information card for entry 4027688

Structure parameters

• Formula: C44 H53 Cl4 Co2 N13 O5
• Calculated formula: C44 H53 Cl4 Co2 N13 O5
• SMILES: [Co]123([OH]C)([OH]C)[n]4c5cccc4N(C)c4cccc([n]14)N(C)c1cccc([n]21)N1c2cccc([n]32)N5c2nc(N(c3nc(N(c4nc1ccc4)C)ccc3)C)ccc2.[Co](Cl)(Cl)([Cl-])[Cl-].OC.OC.OC
• 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: 10.2033 ± 0.0019 Å
• b: 13.486 ± 0.003 Å
• c: 18.28 ± 0.004 Å
• α: 101.482 ± 0.003°
• β: 91.641 ± 0.004°
• γ: 99.266 ± 0.004°
• Cell volume: 2428.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No