Information card for entry 7714542

Structure parameters

• Formula: C57 H64 Cl2 F12 Fe2 Ir2 N6 P2 S2
• Calculated formula: C57 Cl2 F12 Fe2 Ir2 N6 P2 S2
• SMILES: C1([S]2[Ir]34567([c]8(c9ccccc9)[c]3([c]4([c]5([c]68C)C)C)C)[N](=C([c]34[cH]5[cH]6[cH]8[cH]3[Fe]39%10%114568[cH]4[cH]3[cH]9[cH]%10[cH]%114)C)N=C([S]7[Ir]34562([c]2([c]3([c]4([c]5([c]62C)C)c2ccccc2)C)C)[N](=C([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)C)N=1)N)N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: The anticancer application of half-sandwich iridium(III) ferrocene-thiosemicarbazide Schiff base complexes.
• Authors of publication: Liu, Xicheng; Lv, Ao; Zhang, Pei; Chang, Jiaying; Dong, Ruixiao; Liu, Mengxian; Liu, Jiayi; Huang, Xiaoqing; Yuan, Xiang-Ai; Liu, Zhe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 552 - 563
• a: 11.6402 ± 0.0016 Å
• b: 29.21 ± 0.004 Å
• c: 20.134 ± 0.003 Å
• α: 90°
• β: 91.112 ± 0.005°
• γ: 90°
• Cell volume: 6844.5 ± 1.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No