Information card for entry 7051901

Structure parameters

• Formula: C13 H20 N4 O5
• Calculated formula: C13 H20 N4 O5
• SMILES: O.O=C(N(CC)CC)CNC(=O)Nc1ccc(N(=O)=O)cc1
• Title of publication: New branched macrocyclic ligand and its side-arm, two urea-based receptors for anions: synthesis, binding studies and crystal structure
• Authors of publication: Formica, Mauro; Fusi, Vieri; Macedi, Eleonora; Paoli, Paola; Piersanti, Giovanni; Rossi, Patrizia; Zappia, Giovanni; Orlando, Pierfrancesco
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 1204
• a: 6.793 ± 0.002 Å
• b: 11.479 ± 0.005 Å
• c: 11.615 ± 0.004 Å
• α: 117.05 ± 0.04°
• β: 93.32 ± 0.03°
• γ: 105.24 ± 0.03°
• Cell volume: 761.5 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0949
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No