Information card for entry 7219325

Structure parameters

• Formula: C12 H12 Cu2 N2 O10
• Calculated formula: C12 H12 Cu2 N2 O10
• SMILES: C1(=O)c2[n]3[Cu]([OH2])(O1)([OH2])Oc1ccc4C(=O)O[Cu]5([n]4c1c3c(cc2)O5)([OH2])[OH2]
• Title of publication: In situ generation of functionality in a reactive binicotinic-acid-based ligand for the design of multi-functional copper(ii) complexes: syntheses, structures and properties
• Authors of publication: Deng, Dongsheng; Guo, Hui; Kang, Guohui; Ma, Lufang; He, Xu; Ji, Baoming
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1871
• a: 6.2937 ± 0.0016 Å
• b: 6.8393 ± 0.0017 Å
• c: 9.545 ± 0.004 Å
• α: 99.689 ± 0.004°
• β: 90.764 ± 0.004°
• γ: 116.946 ± 0.003°
• Cell volume: 359.1 ± 0.2 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: 0.0405
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No