Information card for entry 1552563

Structure parameters

• Formula: C36 H22 F6 Ir N6 P S2
• Calculated formula: C36 H22 F6 Ir N6 P S2
• SMILES: [Ir]123([n]4c(c5sccc25)cccc4)([n]2c(c4sccc34)cccc2)[n]2cccc3c2c2[n]1cccc2c1nc2c(nc31)cccc2.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Anticancer Cyclometalated Iridium(III) Complexes with Planar Ligands: Mitochondrial DNA Damage and Metabolism Disturbance.
• Authors of publication: Cao, Jian-Jun; Zheng, Yue; Wu, Xiao-Wen; Tan, Cai-Ping; Chen, Mu-He; Wu, Na; Ji, Liang-Nian; Mao, Zong-Wan
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2019
• Journal volume: 62
• Journal issue: 7
• Pages of publication: 3311 - 3322
• a: 13.4535 ± 0.0008 Å
• b: 16.0914 ± 0.0011 Å
• c: 19.2715 ± 0.0011 Å
• α: 111.899 ± 0.002°
• β: 93.037 ± 0.002°
• γ: 111.657 ± 0.002°
• Cell volume: 3508.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.1033
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No