Information card for entry 7017835

Structure parameters

• Formula: C42 H55 I Ir N4 O
• Calculated formula: C42 H55 I Ir N4 O
• SMILES: [Ir]123(=C4N(C=CN4C45CC6CC(C4)CC(C5)C6)c4cc(c(cc4C)C)N/C=C\N(C=O)C45CC6CC(C4)CC(C5)C6)([CH]4=[CH]1CC[CH]2=[CH]3CC4)I
• Title of publication: Stepwise synthesis of a hydrido, N-heterocyclic dicarbene iridium(III) pincer complex featuring mixed NHC/abnormal NHC ligands.
• Authors of publication: Zuo, Weiwei; Braunstein, Pierre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 2
• Pages of publication: 636 - 643
• a: 19.6758 ± 0.0013 Å
• b: 12.2455 ± 0.0005 Å
• c: 16.8436 ± 0.001 Å
• α: 90°
• β: 93.658 ± 0.002°
• γ: 90°
• Cell volume: 4050 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No