Information card for entry 7153564

Structure parameters

• Formula: C52 H53 Cl4 Ir2 N3 O2
• Calculated formula: C52 H53 Cl4 Ir2 N3 O2
• SMILES: C(Cl)Cl.N1(C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccc2c3[n](cccc3)[Ir]3456(c2c1)([c]1([c]3([c]6([c]5([c]41C)C)C)C)C)Cl)c1cc2c(c3[n](cccc3)[Ir]34562([c]2([c]6([c]5([c]4([c]32C)C)C)C)C)Cl)cc1.C(Cl)Cl.N1(C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc2c3[n](cccc3)[Ir]3456(c2c1)([c]1([c]3([c]6([c]5([c]41C)C)C)C)C)Cl)c1cc2c(c3[n](cccc3)[Ir]34562([c]2([c]6([c]5([c]4([c]32C)C)C)C)C)Cl)cc1
• Title of publication: Synthesis of new bioorganometallic Ir- and Rh-complexes having β-lactam containing ligands.
• Authors of publication: Muntaner, Jaime G.; Casarrubios, Luis; Sierra, Miguel A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 286 - 297
• a: 19.8758 ± 0.0013 Å
• b: 12.678 ± 0.0009 Å
• c: 23.5977 ± 0.0016 Å
• α: 90°
• β: 94.222 ± 0.001°
• γ: 90°
• Cell volume: 5930.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No