Information card for entry 4300244

Structure parameters

• Formula: C14 H18 N4 O4
• Calculated formula: C14 H18 N4 O4
• SMILES: N(=C1\[C@H](CCC[C@@H]1C)C)\Nc1c(N(=O)=O)cc(N(=O)=O)cc1.N(=C1\[C@@H](CCC[C@H]1C)C)\Nc1c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: Alkali Salts of C3-Symmetric, Linked Aryloxides: Selective Binding of Substrates with Metal Aggregates
• Authors of publication: Maarten B. Dinger; Michael J. Scott
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1238 - 1254
• a: 15.609 ± 0.004 Å
• b: 6.8766 ± 0.0015 Å
• c: 15.17 ± 0.005 Å
• α: 90°
• β: 113.05 ± 0.017°
• γ: 90°
• Cell volume: 1498.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No