Information card for entry 4512106

Structure parameters

• Formula: C38 H43 Cl Ir N2 O2 P
• Calculated formula: C38 H43 Cl Ir N2 O2 P
• SMILES: c1cccc2c1[Ir]1(c3c(c4[n]1c1c(cccc1)o4)cccc3)(Cl)([n]1c2oc2ccccc12)[P](CCCC)(CCCC)CCCC
• 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: 9.2237 ± 0.001 Å
• b: 23.848 ± 0.003 Å
• c: 16.3363 ± 0.0017 Å
• α: 90°
• β: 103.348 ± 0.002°
• γ: 90°
• Cell volume: 3496.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No