Information card for entry 1556676

Structure parameters

• Common name: [(DPFN)Cu2AdCN](NTf2)2
• Formula: C45 H35 Cu2 F14 N9 O8 S4
• Calculated formula: C45 H35 Cu2 F14 N9 O8 S4
• SMILES: c12ccc3c4[n]2[Cu]25([n]6c(C1(c1cccc[n]21)F)cccc6)[N](#CC12CC6CC(C2)CC(C1)C6)[Cu]125[n]4c(cc3)C(c3cccc[n]13)(c1cccc[n]21)F.C(F)(F)(F)S(=O)(=O)N=S([O-])(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)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: 10.918 ± 0.0004 Å
• b: 20.4455 ± 0.0007 Å
• c: 23.1939 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5177.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No