Information card for entry 4084884

Structure parameters

• Formula: C35 H42 Cl3 Ir2 N3
• Calculated formula: C35 H42 Cl3 Ir2 N3
• SMILES: C12N(c3ccccc3[Ir]3456=2([c]2([c]3([c]4([c]5([c]62C)C)C)C)C)Cl)C=CN1Cc1cc[n](cc1)[Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(Cl)Cl
• 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: 7.9997 ± 0.0011 Å
• b: 30.103 ± 0.005 Å
• c: 14.061 ± 0.002 Å
• α: 90°
• β: 90.478 ± 0.004°
• γ: 90°
• Cell volume: 3386 ± 0.9 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 ± 2 K
• Number of distinct elements: 5
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No