Information card for entry 4506518

Structure parameters

• Formula: C18 H18 N6 O4
• Calculated formula: C18 H18 N6 O4
• SMILES: n1cc(ccc1)NC(=O)Nc1cccc(c1)NC(=O)Nc1cnccc1.O.O
• Title of publication: CuIICoordination Polymers Capable of Gelation and Selective SO4‒2Separation
• Authors of publication: Paul, Mithun; Adarsh, N. N.; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4135
• a: 13.55 ± 0.02 Å
• b: 10.455 ± 0.017 Å
• c: 14 ± 0.02 Å
• α: 90°
• β: 91.81 ± 0.04°
• γ: 90°
• Cell volume: 1982 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No