Information card for entry 1518728

Structure parameters

• Formula: C67 H72 Cl Ir N4 P2
• Calculated formula: C67 H72 Cl Ir N4 P2
• SMILES: [Ir]123(Cl)(=C4N(P5N(C(c6ccccc6)c6ccccc6)P(N5C(c5ccccc5)c5ccccc5)N4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.c1(ccccc1)C.c1(ccccc1)C
• 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: 11.53121 ± 0.00012 Å
• b: 15.09347 ± 0.00018 Å
• c: 16.48026 ± 0.00017 Å
• α: 91.4726 ± 0.0009°
• β: 100.955 ± 0.0009°
• γ: 90.9436 ± 0.0009°
• Cell volume: 2814.45 ± 0.05 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No