Information card for entry 7154275

Structure parameters

• Formula: C46 H48 Cl2 N14 O6
• Calculated formula: C46 H48 Cl2 N14 O6
• SMILES: c12nc(nc(n1)N(c1cc(cc(c1)N(c1nc(nc(n1)N(c1cc(cc(c1)N2C)C(=O)OCCNC(=O)N[C@@H](C)c1ccccc1)C)Cl)C)C(=O)OCCNC(=O)N[C@@H](C)c1ccccc1)C)Cl
• Title of publication: Recognition of bio-relevant dicarboxylate anions by an azacalix[2]arene[2]triazine derivative decorated with urea moieties.
• Authors of publication: Santos, Miguel M.; Marques, Igor; Carvalho, Sílvia; Moiteiro, Cristina; Félix, Vítor
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3070 - 3085
• a: 14.9779 ± 0.0006 Å
• b: 15.1104 ± 0.0006 Å
• c: 23.1992 ± 0.0008 Å
• α: 86.107 ± 0.002°
• β: 81.276 ± 0.002°
• γ: 67.781 ± 0.002°
• Cell volume: 4804.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No