Information card for entry 1557718

Structure parameters

• Common name: ACC_68_150K
• Formula: C28 H26 F6 Ir N2 P
• Calculated formula: C28 H26 F6 Ir N2 P
• SMILES: [c]123[c]4([c]5([c]6([c]1(C)[Ir]13456(c3cccc4c3c3c(cc4)ccc[n]13)[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: 15.8944 ± 0.0004 Å
• b: 10.8142 ± 0.0002 Å
• c: 15.7843 ± 0.0004 Å
• α: 90°
• β: 111.606 ± 0.002°
• γ: 90°
• Cell volume: 2522.46 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0311
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No