Information card for entry 4084682

Structure parameters

• Formula: C33 H35 F6 Ir N3 P
• Calculated formula: C33 H35 F6 Ir N3 P
• SMILES: [Ir]12345([n]6ccccc6c6ccccc16)([n]1ccc(cc1)N(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Potent Half-Sandwich Iridium(III) Anticancer Complexes Containing C(∧)N-Chelated and Pyridine Ligands.
• Authors of publication: Liu, Zhe; Romero-Canelón, Isolda; Habtemariam, Abraha; Clarkson, Guy J.; Sadler, Peter J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5324 - 5333
• a: 11.35929 ± 0.00014 Å
• b: 17.61495 ± 0.00018 Å
• c: 16.38866 ± 0.00019 Å
• α: 90°
• β: 105.578 ± 0.0012°
• γ: 90°
• Cell volume: 3158.79 ± 0.07 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: 0.023
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No