Information card for entry 4084882

Structure parameters

• Formula: C36 H43 Cl3 Ir2 N4
• Calculated formula: C36 H43 Cl3 Ir2 N4
• SMILES: C12N(c3ccccc3)C=CN1c1c(c[n](cc1)[Ir]1345([c]6([c]5([c]4([c]3([c]16C)C)C)C)C)(Cl)Cl)[Ir]1345=2([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)Cl.C(#N)C
• Title of publication: Wingtip-Dictated Cyclometalation of N-Heterocyclic Carbene Ligand Framework and Its Implication toward Tunable Catalytic Activity
• Authors of publication: Semwal, Shrivats; Ghorai, Debasish; Choudhury, Joyanta
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 24
• Pages of publication: 7118
• a: 8.4265 ± 0.0008 Å
• b: 29.618 ± 0.003 Å
• c: 15.6946 ± 0.0016 Å
• α: 90°
• β: 101.297 ± 0.003°
• γ: 90°
• Cell volume: 3841.1 ± 0.7 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No