Information card for entry 1518729

Structure parameters

• Formula: C54 H52 Cl Ir N4 O2 P2
• Calculated formula: C47 H44 Cl Ir N4 O2 P2
• SMILES: [Ir](=C1N(P2N(C(c3ccccc3)c3ccccc3)P(N1c1c(cc(cc1C)C)C)N2C(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)(Cl)(C#[O])C#[O]
• 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: 30.1754 ± 0.0004 Å
• b: 30.1754 ± 0.0004 Å
• c: 27.5094 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 21692.9 ± 0.5 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No