Information card for entry 4325417

Structure parameters

• Formula: C13 H17 Cu O4 n5
• Calculated formula: C13 H17 Cu N5 O4
• SMILES: c12ccccc1C=[N]1CC[N]3(CCOCC3)[Cu]1(O2)N=N#N.O.O
• Title of publication: Syntheses, Structures, and Magnetic Properties of Three One-Dimensional End-to-End Azide/Cyanate-Bridged Copper(II) Compounds Exhibiting Ferromagnetic Interaction: new Type of Solid State Isomerism
• Authors of publication: Sujit Sasmal; Sohini Sarkar; Núria Aliaga-Alcalde; Sasankasekhar Mohanta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5687 - 5695
• a: 9.4934 ± 0.0015 Å
• b: 9.2962 ± 0.0014 Å
• c: 18.377 ± 0.003 Å
• α: 90°
• β: 97.902 ± 0.002°
• γ: 90°
• Cell volume: 1606.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No