Information card for entry 1557716

Structure parameters

• Common name: ACC_74_150K
• Formula: C30 H27 Cl F6 Ir N2 P
• Calculated formula: C30 H27 Cl F6 Ir N2 P
• SMILES: [c]123[c]4([c]5([c]6([c]1(C)[Ir]13456(c3ccccc3c3cc(c4ccccc4[n]13)Cl)[n]1c(C2)cccc1)C)C)C.[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: 29.0834 ± 0.001 Å
• b: 11.8532 ± 0.0003 Å
• c: 17.8688 ± 0.0006 Å
• α: 90°
• β: 115.95 ± 0.0015°
• γ: 90°
• Cell volume: 5538.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No