Information card for entry 2022159

Structure parameters

• Chemical name: Di-μ-methanolato-κ^4^<i>O</i>:<i>O</i>-bis[(8-methoxyquinoline-κ^2^<i>N</i>,<i>O</i>)(thiocyanato-κ<i>N</i>)copper(II)]
• Formula: C24 H24 Cu2 N4 O4 S2
• Calculated formula: C24 H24 Cu2 N4 O4 S2
• SMILES: C[O]1c2cccc3ccc[n](c23)[Cu]21(N=C=S)[O](C)[Cu]1(N=C=S)([n]3cccc4cccc([O]1C)c34)[O]2C
• Title of publication: Tracking the dissolution‒recrystallization structural transformation (DRST) of copper(II) complexes: a combined crystallographic, mass spectrometric and DFT study
• Authors of publication: Deng, Qian-Jun; Chen, Min; Chen, Dong-Chu; Long, Hang-Yu; Chen, Chang-Ai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• a: 7.505 ± 0.0011 Å
• b: 7.9967 ± 0.0007 Å
• c: 11.9102 ± 0.0019 Å
• α: 76.112 ± 0.01°
• β: 71.827 ± 0.014°
• γ: 82.057 ± 0.009°
• Cell volume: 657.73 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2439
• Weighted residual factors for all reflections included in the refinement: 0.2719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No