Information card for entry 1556677

Structure parameters

• Common name: [(DPFN)Cu2PCAd](NTf2)2
• Formula: C45 H35 Cu2 F14 N8 O8 P S4
• Calculated formula: C45 H35 Cu2 F14 N8 O8 P S4
• SMILES: c12ccc3c4[n]1[Cu]15([n]6c(C2(F)c2[n]1cccc2)cccc6)[P]1=[C]5(C25CC6CC(C2)CC(C5)C6)[Cu]251[n]4c(cc3)C(F)(c1[n]2cccc1)c1[n]5cccc1.FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.O=S(=O)(C(F)(F)F)[N-]S(=O)(=O)C(F)(F)F
• Title of publication: Isomerism and dynamic behavior of bridging phosphaalkynes bound to a dicopper complex.
• Authors of publication: Nicolay, Amélie; Ziegler, Micah S.; Small, David W.; Grünbauer, Rebecca; Scheer, Manfred; Tilley, T. Don
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1607 - 1616
• a: 18.6915 ± 0.0008 Å
• b: 16.5896 ± 0.0007 Å
• c: 18.8035 ± 0.0009 Å
• α: 90°
• β: 96.346 ± 0.002°
• γ: 90°
• Cell volume: 5794.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0853
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No