Information card for entry 7233124

Structure parameters

• Formula: C52 H48 Ir N5 S2
• Calculated formula: C52 H48 Ir N5 S2
• SMILES: [Ir]123([n]4c(c5sc6c(c25)cccc6)cccc4)([n]2c(c4sc5c(c34)cccc5)cccc2)[N](=C(N1C(C)C)N(c1ccccc1)c1ccccc1)C(C)C.c1cc(ccc1)C
• Title of publication: Guanidinate ligated iridium(III) complexes with various cyclometalated ligands: synthesis, structure, and highly efficient electrophosphorescent properties with a wide range of emission colours
• Authors of publication: Virendra Kumar Rai; Masayoshi Nishiura; Masanori Takimoto; Zhaomin Hou
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 677 - 689
• a: 10.335 ± 0.005 Å
• b: 13.42 ± 0.007 Å
• c: 17.234 ± 0.009 Å
• α: 80.228 ± 0.007°
• β: 77.838 ± 0.007°
• γ: 72.643 ± 0.007°
• Cell volume: 2216 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No