Information card for entry 2210575

Structure parameters

• Chemical name: [(R,R)-2-Amino-1-(p-tolylsulfonylamido)cyclohexane-κ^2^N,N']chloro(η^5^- pentamethylcyclopentadienyl)iridium(III) chloroform solvate
• Formula: C24 H35 Cl4 Ir N2 O2 S
• Calculated formula: C24 H35 Cl4 Ir N2 O2 S
• SMILES: [Ir]12345(N(S(=O)(=O)c6ccc(cc6)C)[C@H]6[C@H]([NH2]1)CCCC6)([c]1([c]5([c]2([c]4([c]31C)C)C)C)C)Cl.ClC(Cl)Cl
• Title of publication: [(<i>R</i>,<i>R</i>)-2-Amino-1-(<i>p</i>-tolylsulfonylamido)cyclohexane-κ^2^<i>N</i>,<i>N</i>']chloro(η^5^-pentamethylcyclopentadienyl)iridium(III) chloroform solvate
• Authors of publication: Canivet, Jérôme; Therrien, Bruno; Süss-Fink, Georg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2435 - m2436
• a: 9.4012 ± 0.0005 Å
• b: 12.8491 ± 0.0007 Å
• c: 23.7478 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2868.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes