Information card for entry 1571254

Structure parameters

• Formula: C59 H52 Cl2 Cu4 I4 N8 P2
• Calculated formula: C58 H50 Cu4 I4 N8 P2
• SMILES: I[Cu]123[I][Cu]451[p]12c2c6[n]([Cu]78([I][Cu]97(I)[p]78c(c(c8[n]5cc(cc8)C)cc(c7c5[n]9cc(cc5)C)c5ncc(cc5)C)c5[n]4cc(cc5)C)[n]4cc(ccc4c2cc(c1c1[n]3cc(cc1)C)c1ncc(cc1)C)C)cc(C)cc6
• Title of publication: Highly selective, reversible water activation by P,N-cooperativity in pyridyl-functionalized phosphinines.
• Authors of publication: Kopp, Richard O.; Kleynemeyer, Sabrina L.; Groth, Lucie J.; Ernst, Moritz J.; Rupf, Susanne M.; Weber, Manuela; Kershaw Cook, Laurence J.; Coles, Nathan T.; Neale, Samuel E.; Müller, Christian
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 5496 - 5506
• a: 19.1051 ± 0.0008 Å
• b: 17.5837 ± 0.0007 Å
• c: 19.9459 ± 0.0007 Å
• α: 90°
• β: 99.885 ± 0.001°
• γ: 90°
• Cell volume: 6601.1 ± 0.4 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 7
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No