Information card for entry 7059991

Structure parameters

• Formula: C42 H28 Cl Ir N8 O4 S
• Calculated formula: C42 H28 Cl Ir N8 O4 S
• SMILES: [Ir]123([n]4cccc5ccc6c(c1ccc6)c45)([n]1c4c5[n]2cccc5c2nsnc2c4ccc1)[n]1cccc2ccc4cccc3c4c12.Cl(=O)(=O)(=O)[O-].C(#N)C.CC#N
• Title of publication: Synthesis, structural characterization and biological properties of cyclometalated iridium(iii) complexes containing [1,2,5]-thiadiazolo-[3,4-f]-[1,10]-phenanthroline
• Authors of publication: Bhat, Satish S.; S., Naveen; Revankar, Vidyanand K.; Lokanath, N. K.; Pinjari, Rahul V.; Kumbar, Vijay; Bhat, Kishore
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 40
• Pages of publication: 17442 - 17452
• a: 19.775 ± 0.0006 Å
• b: 17.4755 ± 0.0006 Å
• c: 22.2462 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7687.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No