Information card for entry 4333612

Structure parameters

• Formula: C24 H23 Cl Ir N5 S
• Calculated formula: C24 H23 Cl Ir N5 S
• SMILES: [Ir]123([S]=C(N[NH2]1)NC)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.[Cl-]
• Title of publication: Novel Bis-C,N-Cyclometalated Iridium(III) Thiosemicarbazide Antitumor Complexes: Interactions with Human Serum Albumin and DNA, and Inhibition of Cathepsin B
• Authors of publication: José Ruiz; Consuelo Vicente; Concepción de Haro; Delia Bautista
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 974 - 982
• a: 15.5488 ± 0.0012 Å
• b: 9.3007 ± 0.0007 Å
• c: 20.6588 ± 0.0017 Å
• α: 90°
• β: 90.836 ± 0.002°
• γ: 90°
• Cell volume: 2987.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No