Information card for entry 4027689

Structure parameters

• Formula: C41 H41 Cl4 N13 Ni2 O2
• Calculated formula: C41 H41 Cl4 N13 Ni2 O2
• SMILES: [Ni]123([OH]C)([OH]C)[n]4c5cccc4N4c6cccc([n]16)N(C)c1cccc([n]21)N(C)c1cccc([n]31)N5c1nc(N(C)c2nc(N(C)c3nc4ccc3)ccc2)ccc1.[Ni](Cl)(Cl)([Cl-])[Cl-]
• 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: 10.231 ± 0.002 Å
• b: 13.51 ± 0.003 Å
• c: 18.245 ± 0.004 Å
• α: 102.03 ± 0.03°
• β: 90.96 ± 0.03°
• γ: 99.91 ± 0.03°
• Cell volume: 2426 ± 1 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: 0.0686
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No