Information card for entry 2022158

Structure parameters

• Chemical name: Bis(8-methoxyquinoline-κ^2^<i>N</i>,<i>O</i>)bis(thiocyanato-κ<i>N</i>)copper(II)
• Formula: C22 H18 Cu N4 O2 S2
• Calculated formula: C22 H18 Cu N4 O2 S2
• SMILES: c1c2c3[n](ccc2)[Cu]2(N=C=S)(N=C=S)([n]4c5c(cccc5ccc4)[O]2C)[O](C)c3cc1
• 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: 9.794 ± 0.0003 Å
• b: 9.794 ± 0.0003 Å
• c: 19.8673 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1650.4 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No