Information card for entry 7110099

Structure parameters

• Chemical name: (η^5^pentamethylcyclopentadienyl)- (methyl 1-butyl-2-phenyl-benzimidazole carboxylate-κC,N)- chlorido-iridium(III)
• Formula: C29 H34 Cl Ir N2 O2
• Calculated formula: C29 H34 Cl Ir N2 O2
• SMILES: [Ir]12345(Cl)([n]6c(n(c7ccc(C(=O)OC)cc67)CCCC)c6ccccc56)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: On the antitumor properties of novel cyclometalated benzimidazole Ru(II), Ir(III) and Rh(III) complexes
• Authors of publication: Gorakh S. Yellol; Antonio Donaire; Jyoti G. Yellol; Vera Vasylyeva; Christoph Janiak; Jose Ruiz
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11533
• a: 12.1557 ± 0.0007 Å
• b: 14.0158 ± 0.0008 Å
• c: 15.6731 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2670.3 ± 0.3 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No