Information card for entry 7705130

Structure parameters

• Formula: C33 H35 Cl F6 Fe Ir N2 P
• Calculated formula: C33 H35 Cl F6 Fe Ir N2 P
• SMILES: [Ir]12345([n]6c(c7cc(cc[n]57)C)cc(cc6)/C=C/[c]56[Fe]789%10%11%12%13([cH]5[cH]7[cH]8[cH]69)[cH]5[cH]%13[cH]%12[cH]%11[cH]%105)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Preparation and the anticancer mechanism of configuration-controlled Fe(II)-Ir(III) heteronuclear metal complexes.
• Authors of publication: Shao, Mingxiao; Liu, Xicheng; Sun, Yiwei; Dou, Shuaihua; Chen, Qi; Yuan, Xiang-Ai; Tian, Laijin; Liu, Zhe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 36
• Pages of publication: 12599 - 12609
• a: 8.8471 ± 0.001 Å
• b: 20.875 ± 0.002 Å
• c: 19.174 ± 0.002 Å
• α: 90°
• β: 94.529 ± 0.002°
• γ: 90°
• Cell volume: 3530.1 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No