Information card for entry 1557719

Structure parameters

• Common name: ACC_75_01
• Formula: C27 H25 Cl3 F8 Ir N2 P
• Calculated formula: C27 H25 Cl3 F8 Ir N2 P
• SMILES: [c]12([c]3([c]4([c]5([c]61Cc1cccc[n]1[Ir]123456c2cc(cc(c2c2cccc[n]12)F)F)C)C)C)C.C(Cl)(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly Potent Anticancer Agents.
• Authors of publication: Carrasco, Ana C.; Rodríguez-Fanjul, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2020
• a: 8.8857 ± 0.0003 Å
• b: 11.9211 ± 0.0005 Å
• c: 14.3535 ± 0.0006 Å
• α: 84.168 ± 0.003°
• β: 86.455 ± 0.002°
• γ: 75.92 ± 0.002°
• Cell volume: 1466.03 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0775
• 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