Information card for entry 7057729

Structure parameters

• Formula: C111 H95 Cl2 Ir2 N19 O16
• Calculated formula: C111 H95 Cl2 Ir2 N19 O16
• Title of publication: Phosphorescent cyclometalated iridium(iii) complexes: synthesis, photophysics, DNA interaction, cellular internalization, and cytotoxic activity
• Authors of publication: Bhat, Satish S.; Revankar, Vidyanand K.; Pinjari, Rahul V.; Naveen, S.; Lokanath, N. K.; Kumbar, Vijay; Bhat, Kishore; Kokare, Dhoolesh G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 16846
• a: 15.9765 ± 0.0007 Å
• b: 19.1257 ± 0.0008 Å
• c: 19.7837 ± 0.0009 Å
• α: 107.484 ± 0.002°
• β: 113.614 ± 0.002°
• γ: 95.893 ± 0.002°
• Cell volume: 5108.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.056
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No