Information card for entry 4503761

Structure parameters

• Formula: C16 H22 Cu N4 O10
• Calculated formula: C16 H22 Cu N4 O10
• SMILES: C1(=O)CC(=O)O[Cu]2(O1)OC(=O)CC(=O)O2.c1(N)[nH+]cccc1.O.c1(cccc[nH+]1)N.O
• Title of publication: Experimental Observation of Supramolecular Carbonyl-π/π-π/π-carbonyl and Carbonyl-π/π-π/π-anion Assemblies Supported by Theoretical Studies
• Authors of publication: Choudhury, Somnath Ray; Gamez, Patrick; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Mukhopadhyay, Subrata
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3773
• a: 6.9946 ± 0.0007 Å
• b: 7.8872 ± 0.0009 Å
• c: 9.5558 ± 0.001 Å
• α: 96.301 ± 0.002°
• β: 108.469 ± 0.002°
• γ: 104.092 ± 0.002°
• Cell volume: 474.86 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No