Information card for entry 1518731

Structure parameters

• Formula: C55.5 H62 Au2 Cl3 Ir N4 P2
• Calculated formula: C53 H56 Au2 Cl3 Ir N4 P2
• SMILES: [Au](Cl)[P]12N(C(c3ccccc3)c3ccccc3)[P]([Au]Cl)(N(C(=[Ir]345(Cl)[CH]6=[CH]4CC[CH]5=[CH]3CC6)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)N2C(c1ccccc1)c1ccccc1
• Title of publication: Extending N-heterocyclic carbene ligands into the third dimension: a new type of hybrid phosphazane/NHC system
• Authors of publication: Roth, Torsten; Vasilenko, Vladislav; Benson, Callum G. M.; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2506
• a: 12.88426 ± 0.0001 Å
• b: 13.46559 ± 0.00009 Å
• c: 30.9781 ± 0.0002 Å
• α: 90°
• β: 99.5872 ± 0.0007°
• γ: 90°
• Cell volume: 5299.46 ± 0.07 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.333
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No