Information card for entry 7709679

Structure parameters

• Formula: C30 H30 Cl7 Ir N8 O S
• Calculated formula: C30 H30 Cl7 Ir N8 O S
• SMILES: [Ir]12(Cl)([S](=O)(C)C)([n]3cnc4c(c3c3c1cccc3)ncn4CC)[n]1cnc3c(c1c1c2cccc1)ncn3CC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Phosphorescent Ir(III) Complexes derived from Purine Nucleobases
• Authors of publication: Sierra, Miguel A.; GOMEZ GALLEGO, MAR; Ramirez de Arellano, Carmen; Lorenzo-Aparicio, Carmen
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.1739 ± 0.0006 Å
• b: 12.8902 ± 0.0006 Å
• c: 12.9625 ± 0.0006 Å
• α: 77.294 ± 0.002°
• β: 86.494 ± 0.002°
• γ: 64.175 ± 0.002°
• Cell volume: 1784.75 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0169
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No