Information card for entry 7014968

Structure parameters

• Formula: C40 H31 Ir N4 O2
• Calculated formula: C40 H31 Ir N4 O2
• SMILES: [Ir]123(Oc4n(nc(C)c4C(=[O]1)Cc1ccccc1)c1ccccc1)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31
• Title of publication: A cyclometalated iridium(iii) complex with enhanced phosphorescence emission in the solid state (EPESS): synthesis, characterization and its application in bioimaging.
• Authors of publication: Wu, Huazhou; Yang, Tianshe; Zhao, Qiang; Zhou, Jing; Li, Chunyan; Li, Fuyou
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 1969 - 1976
• a: 18.466 ± 0.009 Å
• b: 10.009 ± 0.005 Å
• c: 18.204 ± 0.01 Å
• α: 90°
• β: 105.668 ± 0.013°
• γ: 90°
• Cell volume: 3240 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No