Information card for entry 7059990

Structure parameters

• Formula: C35 H32 Cl Ir N6 O4 S
• Calculated formula: C35 H31.5 Cl Ir N6 O4 S
• SMILES: [Ir]123([n]4c(cccc4)c4ccccc34)([n]3cccc4c3c3[n]1cccc3c1nsnc41)[n]1c(c3c2cccc3)cccc1.[Cl-].OC.O.O.O
• 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: 17.4273 ± 0.0005 Å
• b: 13.5792 ± 0.0004 Å
• c: 27.8866 ± 0.0008 Å
• α: 90°
• β: 98.456 ± 0.001°
• γ: 90°
• Cell volume: 6527.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No