Information card for entry 4327953

Structure parameters

• Common name: IrPPy(Oxazone)
• Formula: C41 H38 Ir N5 O
• Calculated formula: C41 H38 Ir N5 O
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[N](=C(N1C(C)C)N1c2ccccc2Oc2c1cccc2)C(C)C
• Title of publication: Bis-Cyclometalated Iridium(III) Complexes Bearing Ancillary Guanidinate Ligands. Synthesis, Structure, and Highly Efficient Electroluminescence
• Authors of publication: Virendra Kumar Rai; Masayoshi Nishiura; Masanori Takimoto; Shanshan Zhao; Yu Liu; Zhaomin Hou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 822 - 835
• a: 9.482 ± 0.004 Å
• b: 37.636 ± 0.017 Å
• c: 10.311 ± 0.005 Å
• α: 90°
• β: 112.892 ± 0.007°
• γ: 90°
• Cell volume: 3390 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No