Information card for entry 1541892

Structure parameters

• Formula: C96 H86 B2 Cu2 F30 N2 O2 P2
• Calculated formula: C96 H86 B2 Cu2 F30 N2 O2 P2
• SMILES: [Cu]([P]1([Cu]=C2N(c3c(cccc3C(C)C)C(C)C)C(C)(CC2(CC)CC)C)=C(P=C1O[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)O[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)=C1N(c2c(cccc2C(C)C)C(C)C)C(C)(CC1(CC)CC)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Isolation of Au-, Co-η1PCO and Cu-η2PCO complexes, conversion of an Ir‒η1PCO complex into a dimetalladiphosphene, and an interaction-free PCO anion
• Authors of publication: Liu, Liu; Ruiz, David A.; Dahcheh, Fatme; Bertrand, Guy; Suter, Riccardo; Tondreau, Aaron M.; Grützmacher, Hansjörg
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2335
• a: 26.7657 ± 0.0013 Å
• b: 16.5433 ± 0.0013 Å
• c: 21.479 ± 0.0013 Å
• α: 90°
• β: 107.104 ± 0.003°
• γ: 90°
• Cell volume: 9090.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No