Information card for entry 4068750

Structure parameters

• Formula: C33 H34 Cl Ir N2
• Calculated formula: C33 H34 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N5[C@H](CCc6c5c5N4[C@H](CCc5cc6)c4ccccc4)c4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Neutral and Cationic Iridium(I) Complexes Bearing Chiral Phenanthroline-Derived Benzimidazolylidenes: Synthetic, Structural, and Catalytic Studies
• Authors of publication: Metallinos, Costa; Du, Xiangdong
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 1233
• a: 11.5881 ± 0.0003 Å
• b: 14.3883 ± 0.0004 Å
• c: 16.9461 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2825.48 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No