Information card for entry 4512105

Structure parameters

• Formula: C44 H31 Cl Ir N2 O2 P
• Calculated formula: C44 H31 Cl Ir N2 O2 P
• SMILES: [Ir]12(c3ccccc3c3[n]1c1c(cccc1)o3)(c1ccccc1c1[n]2c2c(cccc2)o1)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Structures of Benzoxazolyl Iridium(III) Complexes, and Applications on C‒C and C‒N Bond Formation Reactions under Solvent-Free Conditions: Catalytic Activity Enhanced by Noncoordinating Anion without Silver Effect
• Authors of publication: Wang, Dawei; Zhao, Keyan; Xu, Chongying; Miao, Hongyan; Ding, Yuqiang
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 3910
• a: 11.7801 ± 0.0007 Å
• b: 14.2655 ± 0.0008 Å
• c: 17.1787 ± 0.001 Å
• α: 88.278 ± 0.001°
• β: 80.64 ± 0.001°
• γ: 69.608 ± 0.001°
• Cell volume: 2668.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No