Information card for entry 1541888

Structure parameters

• Formula: C81 H129 Au3 N3 P
• Calculated formula: C81 H129 Au3 N3 P
• SMILES: [Au](P([Au]=C1N(c2c(C(C)C)cccc2C(C)C)C(C)(C)C[C@]21C[C@H](C)CC[C@H]2C(C)C)[Au]=C1N(c2c(C(C)C)cccc2C(C)C)C(C)(C)C[C@]21C[C@H](C)CC[C@H]2C(C)C)=C1N(c2c(C(C)C)cccc2C(C)C)C(C)(C)C[C@]21C[C@H](C)CC[C@H]2C(C)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: 23.2392 ± 0.0006 Å
• b: 23.2392 ± 0.0006 Å
• c: 27.9791 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13086 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No