Information card for entry 7011107

Structure parameters

• Formula: C29 H25 Cl F3 Ir N4 O3 S
• Calculated formula: C29 H25 Cl F3 Ir N4 O3 S
• SMILES: [Ir]12345(Cl)([n]6cccc7c8nc9ccccc9nc8c8ccc[n]1c8c67)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and DNA binding properties of bioorganometallic (η5-pentamethylcyclopentadienyl)iridium(III) complexes of the type [(η5-C5Me5)Ir(Aa)(dppz)]n+ (dppz = dipyrido[3,2-a:2',3'-c]phenazine, n= 1‒3), with S-coordinated amino acids (Aa) or peptides
• Authors of publication: Diran Herebian; William S. Sheldrick
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 966 - 974
• a: 8.2989 ± 0.0002 Å
• b: 11.8705 ± 0.0002 Å
• c: 15.6062 ± 0.0003 Å
• α: 73.983 ± 0.001°
• β: 75.551 ± 0.002°
• γ: 74.215 ± 0.002°
• Cell volume: 1396.47 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.0826
• Goodness-of-fit parameter for all reflections: 0.899
• Goodness-of-fit parameter for significantly intense reflections: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No