Information card for entry 4336180

Structure parameters

• Formula: C4 H14 Cu N4 O8
• Calculated formula: C4 H14 Cu N4 O8
• SMILES: C1[OH][Cu]2([NH2]CC[OH]2)([NH2]C1)(ON(=O)=O)ON(=O)=O
• Title of publication: Structural Diversity due to Amino Alcohol Ligands Leading to Rare μ4-Hydroxo-Bridged Tetranuclear and "Bicapped Cubane" Cores in Copper(II) Complexes: A Theoretical and Experimental Magnetostructural Study
• Authors of publication: Petri Seppälä; Enrique Colacio; Antonio J. Mota; Reijo Sillanpää
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11096 - 11109
• a: 15.8635 ± 0.0012 Å
• b: 7.0947 ± 0.0003 Å
• c: 12.5603 ± 0.0009 Å
• α: 90°
• β: 127.281 ± 0.002°
• γ: 90°
• Cell volume: 1124.78 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No