Information card for entry 7234728

Structure parameters

• Formula: C47 H35 Ir N6 O4
• Calculated formula: C47 H35 Ir N6 O4
• SMILES: c12ccccc1n(c1c3c(cc(c(c3)OC)C#N)[Ir]34(c5c(c6[n]3c3ccccc3n6c3ccccc3)cc(c(c5)C#N)OC)([n]21)[O]=C(C=C(C)O4)C)c1ccccc1
• Title of publication: A facile color-tuning strategy for constructing a library of Ir(iii) complexes with fine-tuned phosphorescence from bluish green to red using a synergetic substituent effect of -OCH3 and -CN at only the C-ring of C/Ν ligand
• Authors of publication: Yan Jiao; Ming Li; Ning Wang; Tao Lu; Liang Zhou; Yan Huang; Zhiyun Lu; Daibing Luo; Xuemei Pu
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 4269 - 4277
• a: 12.9834 ± 0.0005 Å
• b: 12.9966 ± 0.0006 Å
• c: 17.3152 ± 0.0007 Å
• α: 107.588 ± 0.004°
• β: 97.441 ± 0.003°
• γ: 110.78 ± 0.004°
• Cell volume: 2510.5 ± 0.2 ų
• Cell temperature: 143 ± 0.1 K
• Ambient diffraction temperature: 143 ± 0.1 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: 0.1081
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.2738
• Weighted residual factors for all reflections included in the refinement: 0.279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No