Information card for entry 4327949

Structure parameters

• Common name: IrNCNtBuPh
• Formula: C56 H64 Ir N5
• Calculated formula: C56 H64 Ir N5
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[N](=C(N1C(C)C)N(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)C(C)C.c1ccccc1C
• 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: 14.5028 ± 0.0018 Å
• b: 15.1337 ± 0.0018 Å
• c: 22.409 ± 0.003 Å
• α: 90°
• β: 105.361 ± 0.002°
• γ: 90°
• Cell volume: 4742.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No