Information card for entry 7062135

Structure parameters

• Formula: C38 H29 Ir N4 O5 S
• Calculated formula: C38 H29 Ir N4 O5 S
• SMILES: [Ir]123([n]4c(nccc4)S1)([n]1c4ccccc4c(C(=O)OC)cc1c1c2cccc1)[n]1c2ccccc2c(C(=O)OC)cc1c1c3cccc1.O
• Title of publication: Phosphorescent cyclometalated Ir(iii) complexes comprising chelating thiolate ligands as pH-activatable sensors
• Authors of publication: Paziresh, Sareh; Aghakhanpour, Reza Babadi; Shahsavari, Hamid R.; Dolatyari, Vahideh; Ara, Irene; Nabavizadeh, S. Masoud
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 1378 - 1387
• a: 9.1852 ± 0.0007 Å
• b: 12.9336 ± 0.0007 Å
• c: 13.8984 ± 0.0008 Å
• α: 96.688 ± 0.002°
• β: 100.159 ± 0.002°
• γ: 92.89 ± 0.002°
• Cell volume: 1609.9 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.412
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No