Information card for entry 7018634

Structure parameters

• Formula: C16 H13 N3 O6
• Calculated formula: C16 H13 N3 O6
• SMILES: O=C(OC)c1nc(ccc1)C(=O)NC(=O)c1nc(ccc1)C(=O)OC
• Title of publication: Lanthanide-mediated triangular cationic assemblies: structural and physico-chemical properties.
• Authors of publication: Zebret, Soumaila; Dupont, Nathalie; Besnard, Céline; Bernardinelli, Gérald; Hamacek, Josef
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 4817 - 4823
• a: 7.1099 ± 0.0004 Å
• b: 18.8042 ± 0.0011 Å
• c: 11.6038 ± 0.0007 Å
• α: 90°
• β: 98.278 ± 0.007°
• γ: 90°
• Cell volume: 1535.22 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No