Information card for entry 4084304

Structure parameters

• Formula: C27.5 H34 Cl Ir N2
• Calculated formula: C27.5 H34 Cl Ir N2
• SMILES: [Ir]12345([NH2]C(c6c5cccc6)(C)C)(n5ccc6ccccc56)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClCCl
• Title of publication: Heterolysis of NH-Indoles by Bifunctional Amido Complexes and Applications to Carboxylation with Carbon Dioxide
• Authors of publication: Ueno, Atsushi; Kayaki, Yoshihito; Ikariya, Takao
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4479
• a: 21.4025 ± 0.0011 Å
• b: 16.2806 ± 0.0008 Å
• c: 15.3093 ± 0.0009 Å
• α: 90°
• β: 110.774 ± 0.002°
• γ: 90°
• Cell volume: 4987.6 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No