Information card for entry 7705651

Structure parameters

• Formula: C65 H63 I2 Ir N6 O2 P2 Pd
• Calculated formula: C65 H63 I2 Ir N6 O2 P2 Pd
• SMILES: I[Ir]12345(c6c(cc(Cn7c8c(N(C(=O)N(C8=O)C)C)nc7[Pd](I)([P](c7ccccc7)(c7ccccc7)c7ccccc7)[P](c7ccccc7)(c7ccccc7)c7ccccc7)cc6)CN6C=1N(C=C6)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 24.6695 ± 0.0006 Å
• b: 13.7796 ± 0.0003 Å
• c: 24.9858 ± 0.0006 Å
• α: 90°
• β: 110.622 ± 0.001°
• γ: 90°
• Cell volume: 7949.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No