Information card for entry 7025768

Structure parameters

• Formula: C56 H93 Cl6 F9 Ir3 N10 O9 P3 S3
• Calculated formula: C56 H93 Cl6 F9 Ir3 N10 O9 P3 S3
• Title of publication: Rationalization of the inhibition activity of structurally related organometallic compounds against the drug target cathepsin B by DFT.
• Authors of publication: Casini, Angela; Edafe, Fabio; Erlandsson, Mikael; Gonsalvi, Luca; Ciancetta, Antonella; Re, Nazzareno; Ienco, Andrea; Messori, Luigi; Peruzzini, Maurizio; Dyson, Paul J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 23
• Pages of publication: 5556 - 5563
• a: 13.8621 ± 0.0003 Å
• b: 15.8188 ± 0.0004 Å
• c: 18.3948 ± 0.0004 Å
• α: 102.041 ± 0.0018°
• β: 92.5974 ± 0.0018°
• γ: 90.3916 ± 0.0019°
• Cell volume: 3940.29 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No