Information card for entry 7014318

Structure parameters

• Formula: C21 H17 Cu N3 O5
• Calculated formula: C21 H17 Cu N3 O5
• SMILES: [Cu]12([N](N=C(O1)c1ccccc1)=Cc1c(O2)c(OC)ccc1)[n]1ccc(cc1)C(=O)O
• Title of publication: Concentration dependent tautomerism in green [Cu(HL¹)(L²)] and brown [Cu(L¹)(HL²)] with H₂L¹ = (E)-N'-(2-hydroxy-3-methoxybenzylidene)benzoylhydrazone and HL² = pyridine-4-carboxylic (isonicotinic) acid.
• Authors of publication: Monfared, Hassan Hosseini; Vahedpour, Morteza; Yeganeh, Mahdi Mahdavi; Ghorbanloo, Massomeh; Mayer, Peter; Janiak, Christoph
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 1286 - 1294
• a: 4.7333 ± 0.0003 Å
• b: 16.052 ± 0.001 Å
• c: 24.2371 ± 0.001 Å
• α: 90°
• β: 94.195 ± 0.005°
• γ: 90°
• Cell volume: 1836.58 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No