Information card for entry 7153570

Structure parameters

• Formula: C44 H66 Cl6 N12
• Calculated formula: C44 H66 Cl6 N12
• Title of publication: Azacalix[2]arene[2]triazine-based receptors bearing carboxymethyl pendant arms on nitrogen bridges: synthesis and evaluation of their coordination ability towards copper(II).
• Authors of publication: Caio, João M; Esteves, Teresa; Carvalho, Silvia; Moiteiro, Cristina; Félix, Vítor
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 589 - 599
• a: 11.5804 ± 0.0007 Å
• b: 14.7466 ± 0.0009 Å
• c: 29.1684 ± 0.0019 Å
• α: 90°
• β: 90.758 ± 0.002°
• γ: 90°
• Cell volume: 4980.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No