Information card for entry 4085935

Structure parameters

• Formula: C58 H78 Cl20 Ir3 N10
• Calculated formula: C58 H78 Cl20 Ir3 N10
• SMILES: [Ir]1234(Cl)(Cl)([c]5([c]3([c]1(C)[c]2([c]45C)C)C)C)c1[n+](nn(c1c1cc(cc(c1)c1c([Ir]2345(Cl)(Cl)[c]6([c]5([c]4([c]3(C)[c]26C)C)C)C)[n+](nn1C)CC)c1n(C)n[n+](CC)c1[Ir]1234(Cl)(Cl)[c]5([c]1([c]4([c]2(C)[c]35C)C)C)C)C)CC.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClCCl.C(#N)C
• Title of publication: Di- and Trinuclear Iridium(III) Complexes with Poly-Mesoionic Carbenes Synthesized through Selective Base-Dependent Metalation
• Authors of publication: Maity, Ramananda; van der Meer, Margarethe; Hohloch, Stephan; Sarkar, Biprajit
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 3090
• a: 15.333 ± 0.003 Å
• b: 16.044 ± 0.003 Å
• c: 18.265 ± 0.003 Å
• α: 84.772 ± 0.004°
• β: 84.16 ± 0.004°
• γ: 63.391 ± 0.004°
• Cell volume: 3991.2 ± 1.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No