Information card for entry 1504407

Structure parameters

• Formula: C6 H16 Cu2 N4 O6
• Calculated formula: C6 H16 Cu2 N4 O6
• SMILES: C1CC[NH2][Cu]23([O]1[Cu]14([NH2]CCC[O]21)ON=[O]4)ON=[O]3
• Title of publication: A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions.
• Authors of publication: Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 38
• Pages of publication: 9050 - 9067
• a: 8.3395 ± 0.0003 Å
• b: 8.5023 ± 0.0003 Å
• c: 17.1507 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1216.07 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.618
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No