Information card for entry 1541890

Structure parameters

• Formula: C46 H70 Cu N2 O2 P
• Calculated formula: C46 H70 Cu N2 O2 P
• SMILES: [Cu](=C1N(c2c(cccc2C(C)C)C(C)C)C(CC1(CC)CC)(C)C)=C1N(c2c(cccc2C(C)C)C(C)C)C(CC1(CC)CC)(C)C.P(=C=O)#C[O-]
• 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: 9.4619 ± 0.0004 Å
• b: 13.4134 ± 0.0006 Å
• c: 16.9001 ± 0.0008 Å
• α: 90°
• β: 101.411 ± 0.002°
• γ: 90°
• Cell volume: 2102.5 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1097
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2022
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No