Information card for entry 7709909

Structure parameters

• Chemical name: [CuClDPA]PF6
• Formula: C21 H23 Cl5 Cu F6 N3 O P
• Calculated formula: C21 H23 Cl5 Cu F6 N3 O P
• SMILES: [Cu]123(Cl)[O](c4c([N]2(Cc2[n]1cccc2)Cc1[n]3cccc1)cccc4)C.ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Conformationally dynamic copper coordination complexes
• Authors of publication: Charette, Bronte J.; Griffin, Paul J.; Zimmerman, Claire M.; Olshansky, Lisa
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.4034 ± 0.0006 Å
• b: 11.1847 ± 0.0007 Å
• c: 13.3875 ± 0.0007 Å
• α: 72.92 ± 0.002°
• β: 69.922 ± 0.002°
• γ: 78.631 ± 0.002°
• Cell volume: 1390.49 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No