Information card for entry 4082312

Structure parameters

• Formula: C32 H40 Cl2 Ir2 N2 O
• Calculated formula: C32 H40 Cl2 Ir2 N2 O
• SMILES: c12[n](cccc2)[Ir]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(Cl)C2=C1[Ir]1345([c]6([c]1([c]3([c]4([c]56C)C)C)C)C)([n]1c2cccc1)Cl.O
• Title of publication: Isomers of Cyclometalated Macrocycles Constructed through Olefinic C‒H Activation
• Authors of publication: Zhang, Long; Li, Hao; Weng, Lin-Hong; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 587
• a: 21.325 ± 0.004 Å
• b: 9.702 ± 0.002 Å
• c: 15.081 ± 0.003 Å
• α: 90°
• β: 97.507 ± 0.003°
• γ: 90°
• Cell volume: 3093.4 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No