Information card for entry 7229964

Structure parameters

• Common name: [CuL30i(SCN)]2
• Formula: C26 H26 Cu2 N6 O6 S2
• Calculated formula: C26 H26 Cu2 N6 O6 S2
• SMILES: c1cccc2[n]1[Cu]1([N](C2)=CC(=C(O1)C)C(=O)OC)N=C=S
• 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: 12.3364 ± 0.0008 Å
• b: 13.4022 ± 0.0011 Å
• c: 8.6223 ± 0.0005 Å
• α: 90°
• β: 97.437 ± 0.005°
• γ: 90°
• Cell volume: 1413.57 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No