Information card for entry 7705647

Structure parameters

• Formula: C33 H39 I2 Ir N8 O2
• Calculated formula: C33 H39 I2 Ir N8 O2
• SMILES: [Ir]12345(I)(c6ccc(Cn7c8c(N(C(=O)N(C8=O)C)C)nc7I)cc6CN6C=1N(C=C6)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.N#CC.N#CC
• Title of publication: Chemoselective synthesis of heterobimetallic bis-NHC complexes.
• Authors of publication: Dutschke, Patrick D.; Bente, Stefanie; Daniliuc, Constantin G.; Kinas, Jenny; Hepp, Alexander; Hahn, F. Ekkehardt
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 41
• Pages of publication: 14388 - 14392
• a: 8.4757 ± 0.0002 Å
• b: 15.2789 ± 0.0003 Å
• c: 15.8657 ± 0.0003 Å
• α: 116.813 ± 0.001°
• β: 105.461 ± 0.001°
• γ: 91.097 ± 0.001°
• Cell volume: 1743.98 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No