Information card for entry 2243556

Structure parameters

• Chemical name: (Aqua-κ<i>O</i>)(methanol-κ<i>O</i>)[<i>N</i>-(2-oxidobenzylidene)threoninato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)
• Formula: C12 H17 Cu N O6
• Calculated formula: C12 H17 Cu N O6
• SMILES: [Cu]12([N](=Cc3c(O2)cccc3)[C@H](C(=O)O1)[C@H](O)C)([OH2])[OH]C
• Title of publication: Crystal structure and Hirshfeld surface analysis of (aqua-κ<i>O</i>)(methanol-κ<i>O</i>)[<i>N</i>-(2-oxidobenzylidene)threoninato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)
• Authors of publication: Katsuumi, Natsuki; Onami, Yuika; Pradhan, Sayantan; Haraguchi, Tomoyuki; Akitsu, Takashiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1539 - 1542
• a: 7.0614 ± 0.0004 Å
• b: 11.0738 ± 0.0006 Å
• c: 17.6541 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1380.49 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes