Information card for entry 4517289

Structure parameters

• Formula: C22 H28 Cu F12 N12 O8 P2
• Calculated formula: C22 H28 Cu F12 N12 O8 P2
• SMILES: [Cu]12(OC(=O)CC(=O)O1)OC(=O)CC(=O)O2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[nH+]1c(N)nccc1.[nH+]1c(nccc1)N.n1c(N)[nH+]ccc1.n1ccc[nH+]c1N
• Title of publication: Influence of 2-Amino-4-methylpyridine and 2-Aminopyrimidine Ligands on the Malonic Acid-Cu(II) System: Insights through Supramolecular Interactions and Photoresponse Properties
• Authors of publication: Mandal, Tripti; Dey, Arka; Seth, Saikat Kumar; Ortega-Castro, Joaquín; Rheingold, Arnold L.; Ray, Partha Pratim; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: ACS Omega
• Year of publication: 2019
• a: 9.7997 ± 0.0009 Å
• b: 10.2097 ± 0.0011 Å
• c: 17.6484 ± 0.0015 Å
• α: 92.439 ± 0.003°
• β: 98.427 ± 0.002°
• γ: 108.372 ± 0.003°
• Cell volume: 1650.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No