Information card for entry 4516187

Structure parameters

• Formula: C80 H56 Cl2 Cu2 Ir2 N12 O4
• Calculated formula: C80 H56 Cl2 Cu2 Ir2 N12 O4
• SMILES: c12ccccc1c1cccc[n]1[Ir]132([n]2ccccc2c2c3cccc2)[n]2c(C3N1c1ccccc1N1C(=O)c4[n]([Cu]51([O]=3)[Cl][Cu]13(N(c6c(N7C(=[O]3)c3[n](cccc3)[Ir]387(c7ccccc7c7cccc[n]37)[n]3c(c7c8cccc7)cccc3)cccc6)C(=O)c3[n]1cccc3)[Cl]5)cccc4)cccc2
• Title of publication: Cyclometalated Ir(III) Complex as a Metalloligand and a Selective Cu(II) Sensor: Synthesis and Structural Characterization of a Heterometallic Tetranuclear Ir(III)/Cu(II) Complex.
• Authors of publication: Chandrasekhar, Vadapalli; Mahanti, Bani; Pandey, Mrituanjay D.; Narayanan, R. Suriya
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 2786 - 2792
• a: 12.147 ± 0.002 Å
• b: 12.958 ± 0.002 Å
• c: 14.044 ± 0.003 Å
• α: 75.832 ± 0.003°
• β: 67.388 ± 0.003°
• γ: 74.135 ± 0.003°
• Cell volume: 1938.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No