Information card for entry 1518730

Structure parameters

• Formula: C71.5 H80 Cl2 Ir2 N4 P2
• Calculated formula: C68 H76 Cl2 Ir2 N4 P2
• SMILES: [Ir]123(Cl)(=C4N([P]5([Ir]678(Cl)[CH]9=[CH]7CC[CH]8=[CH]6CC9)N(C(c6ccccc6)c6ccccc6)P(N4c4c(cc(cc4C)C)C)N5C(c4ccccc4)c4ccccc4)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.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: 13.28816 ± 0.00019 Å
• b: 15.4534 ± 0.0002 Å
• c: 18.6095 ± 0.0002 Å
• α: 66.4438 ± 0.0013°
• β: 87.7181 ± 0.0011°
• γ: 64.8361 ± 0.0015°
• Cell volume: 3131.28 ± 0.09 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: 0.0527
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No