Information card for entry 4068751

Structure parameters

• Formula: C41 H42 Cl Fe2 Ir N2
• Calculated formula: C41 H42 Cl Fe2 Ir N2
• SMILES: [Ir]123(Cl)(=C4N5[C@@H](CCc6ccc7CC[C@H](N4C7=C56)[c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[cH]58)[cH]4[cH]9[cH]%10[cH]%11[cH]%124)[c]45[cH]6[Fe]789%10%11%124([cH]5[cH]7[cH]68)[cH]4[cH]%12[cH]%11[cH]%10[cH]94)[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: 10.4823 ± 0.001 Å
• b: 15.516 ± 0.0015 Å
• c: 10.8442 ± 0.001 Å
• α: 90°
• β: 109.119 ± 0.002°
• γ: 90°
• Cell volume: 1666.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No