Information card for entry 1512408

Structure parameters

• Formula: C12 H13 Cu N3 O6
• Calculated formula: C12 H13 Cu N3 O6
• SMILES: [Cu]12([OH2])([OH2])Oc3c([N]1=Cc1[n]2cccc1)cccc3.N(=O)(=O)[O-]
• Title of publication: Synthesis and characterization of square planar and square pyramidal copper(II) compounds with tridentate Schiff bases: Formation of a molecular zipper via H-bonding interaction
• Authors of publication: Prasanta Kumar Bhaumik; Subrata Jana; Shouvik Chattopadhyay
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 390
• Pages of publication: 167 - 177
• a: 7.725 ± 0.005 Å
• b: 9.14 ± 0.005 Å
• c: 11.162 ± 0.005 Å
• α: 102.229 ± 0.005°
• β: 104.33 ± 0.005°
• γ: 104.71 ± 0.005°
• Cell volume: 706.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No