Information card for entry 7034325

Structure parameters

• Formula: C32 H48 Cl6 Ir2 N4
• Calculated formula: C32 H48 Cl6 Ir2 N4
• SMILES: [Ir]12345([n]6n(Cn7[n]1c(cc7C)C)c(C)cc6C)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(Cl)(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis of new heteroscorpionate iridium(i) and iridium(iii) complexes.
• Authors of publication: Roa, A. E.; Campos, J.; Paneque, M.; Salazar, V.; Otero, A.; Lara-Sánchez, A; Rodríguez, A M; López-Solera, I; Gómez, M V
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 6987 - 6998
• a: 9.9001 ± 0.0002 Å
• b: 14.2474 ± 0.0003 Å
• c: 26.5788 ± 0.0006 Å
• α: 90°
• β: 93.156 ± 0.001°
• γ: 90°
• Cell volume: 3743.27 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0283
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No