Information card for entry 4516186

Structure parameters

• Formula: C40 H29 Ir N6 O2
• Calculated formula: C40 H29 Ir N6 O2
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[n]2ccccc2C(=O)N1c1ccccc1NC(=O)c1ncccc1
• 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: 13.305 ± 0.003 Å
• b: 21.832 ± 0.004 Å
• c: 12.476 ± 0.003 Å
• α: 90°
• β: 101.87 ± 0.03°
• γ: 90°
• Cell volume: 3546.5 ± 1.4 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.1407
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No