Information card for entry 1556674

Structure parameters

• Common name: mszxr090
• Formula: C42 H34 Cu2 F14 N8 O9 S4
• Calculated formula: C42 H34 Cu2 F14 N8 O9 S4
• SMILES: c12ccc3ccc4C5(c6cccc[n]6[Cu]678([C]9(C)=[C]6(C)[Cu]689([n]2c3[n]47)[n]2c(C1(c1cccc[n]61)F)cccc2)[n]1c5cccc1)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.C1CCCO1
• 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: 12.5211 ± 0.0004 Å
• b: 14.8116 ± 0.0005 Å
• c: 15.6245 ± 0.0005 Å
• α: 76.518 ± 0.002°
• β: 67.701 ± 0.002°
• γ: 76.651 ± 0.002°
• Cell volume: 2574.23 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No