Information card for entry 4515845

Structure parameters

• Formula: C29 H30 F3 Ir N2 O5 S
• Calculated formula: C29 H30 F3 Ir N2 O5 S
• Title of publication: Delineating Physical Organic Parameters in Site-Selective C-H Functionalization of Indoles.
• Authors of publication: Kim, Youyoung; Park, Yoonsu; Chang, Sukbok
• Journal of publication: ACS central science
• Year of publication: 2018
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 768 - 775
• a: 9.6211 ± 0.0003 Å
• b: 10.9933 ± 0.0004 Å
• c: 14.575 ± 0.0004 Å
• α: 81.373 ± 0.002°
• β: 79.858 ± 0.002°
• γ: 67.962 ± 0.002°
• Cell volume: 1400.64 ± 0.08 ų
• Cell temperature: 426 ± 2 K
• Ambient diffraction temperature: 426 ± 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: 0.0263
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No