Information card for entry 4337148

Structure parameters

• Formula: C23 H25 Cl4 Ir N2 O
• Calculated formula: C23 H25 Cl4 Ir N2 O
• SMILES: [Ir]12345(Cl)([n]6ccccc6C(=O)N1c1cc(Cl)ccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.ClCCl
• Title of publication: Rhodium, iridium, and ruthenium half-sandwich picolinamide complexes as anticancer agents.
• Authors of publication: Almodares, Zahra; Lucas, Stephanie J.; Crossley, Benjamin D.; Basri, Aida M.; Pask, Christopher M.; Hebden, Andrew J.; Phillips, Roger M.; McGowan, Patrick C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 727 - 736
• a: 7.7924 ± 0.001 Å
• b: 22.664 ± 0.003 Å
• c: 14.6133 ± 0.0019 Å
• α: 90°
• β: 97.996 ± 0.006°
• γ: 90°
• Cell volume: 2555.7 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections included in the refinement: 0.0406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No