Information card for entry 7153569

Structure parameters

• Formula: C38 H48 N12 O9
• Calculated formula: C38 H48 N12 O9
• SMILES: O(C(=O)CN1c2cc(N(c3nc(N(c4cc(N(c5nc1nc(n5)N(C)C)CC(=O)OC)ccc4)CC(=O)OC)nc(n3)N(C)C)CC(=O)OC)ccc2)C.O1CCCC1
• 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: 10.6377 ± 0.0004 Å
• b: 12.7007 ± 0.0005 Å
• c: 15.6556 ± 0.0007 Å
• α: 96.879 ± 0.002°
• β: 90.055 ± 0.002°
• γ: 106.439 ± 0.002°
• Cell volume: 2012.75 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No