Information card for entry 4082313

Structure parameters

• Formula: C22 H24 Cl Ir N2
• Calculated formula: C22 H24 Cl Ir N2
• SMILES: [Ir]12345(Cl)([n]6ccccc6C=C1c1ncccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 7.547 ± 0.003 Å
• b: 14.682 ± 0.006 Å
• c: 17.714 ± 0.007 Å
• α: 90°
• β: 98.653 ± 0.005°
• γ: 90°
• Cell volume: 1940.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No