Information card for entry 1541889

Structure parameters

• Formula: C49 H79 Cu N5 O P
• Calculated formula: C49 H79 Cu N5 O P
• SMILES: c1(c(c(C(C)C)ccc1)N1C(C(CC1(C)C)(CC)CC)=[Cu]P1C(=N\C2CCCCC2)N(C(=O)N(C1=N/C1CCCCC1)C1CCCCC1)C1CCCCC1)C(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: 12.6627 ± 0.0014 Å
• b: 16.2794 ± 0.0015 Å
• c: 23.264 ± 0.003 Å
• α: 90°
• β: 98.409 ± 0.003°
• γ: 90°
• Cell volume: 4744.1 ± 0.9 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: 0.1331
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No