Information card for entry 7153568

Structure parameters

• Formula: C36 H38 Cl2 N10 O13
• Calculated formula: C36 H38 Cl2 N10 O13
• SMILES: c12nc(nc(n2)N(c2cc(N(c3nc(nc(N(c4cc(N1CC(=O)OC)ccc4)CC(=O)OC)n3)Cl)CC(=O)OC)ccc2)CC(=O)OC)Cl.O(CC(=O)OC)CC(=O)OC
• 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: 12.2611 ± 0.0011 Å
• b: 18.2064 ± 0.0013 Å
• c: 17.7004 ± 0.0019 Å
• α: 90°
• β: 100.734 ± 0.004°
• γ: 90°
• Cell volume: 3882.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No