Information card for entry 7713182

Structure parameters

• Chemical name: [CuCl(dpaSMe)]PF6
• Formula: C19 H21 Cl Cu F6 N3 O P S
• Calculated formula: C19 H21 Cl Cu F6 N3 O P S
• SMILES: [Cu]123(Cl)[S](c4c([N]2(Cc2[n]1cccc2)Cc1[n]3cccc1)cccc4)C.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Conformational Dynamicity in a Copper(II) Coordination Complex
• Authors of publication: Griffin, Paul Joseph; Dake, Matthew J.; Remolina, Alesandro D.; Olshansky, Lisa
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.0079 ± 0.0003 Å
• b: 18.5616 ± 0.0007 Å
• c: 13.3009 ± 0.0005 Å
• α: 90°
• β: 92.255 ± 0.001°
• γ: 90°
• Cell volume: 2222.2 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No