Information card for entry 1556623

Structure parameters

• Formula: C46 H43 Cu F6 N O P3 S
• Calculated formula: C46 H43 Cu F6 N O P3 S
• SMILES: c1cccc2C[S](C(C)(C)C)[Cu]3([n]12)[P](c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1[P]3(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Softening the Donor-Set: From [Cu(P^P)(N^N)][PF6] to [Cu(P^P)(N^S)][PF6]
• Authors of publication: Nohara, I.; Prescimone, A.; Housecroft, C.E.; Constable, E.C.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 11
• a: 13.8102 ± 0.0004 Å
• b: 18.4985 ± 0.0006 Å
• c: 18.0974 ± 0.0006 Å
• α: 90°
• β: 107.745 ± 0.0016°
• γ: 90°
• Cell volume: 4403.3 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.1388
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9911
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No