Information card for entry 7229982

Structure parameters

• Common name: [CuL30aSCN]
• Formula: C14 H15 Cu N3 O3 S
• Calculated formula: C14 H15 Cu N3 O3 S
• SMILES: c1cccc2C[N]3=CC(=C(C)O[Cu]3([n]12)N=C=S)C(=O)OCC
• Title of publication: Novel Cu(ii) complexes with NNO-Schiff base-like ligands ‒ structures and magnetic properties
• Authors of publication: Dankhoff, Katja; Weber, Birgit
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 6
• Pages of publication: 818
• a: 5.9027 ± 0.0005 Å
• b: 16.4411 ± 0.0012 Å
• c: 15.7542 ± 0.0013 Å
• α: 90°
• β: 98.344 ± 0.006°
• γ: 90°
• Cell volume: 1512.7 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No