Information card for entry 7160918

Structure parameters

• Formula: C26 H33 I2 N3 O Ru
• Calculated formula: C26 H33 I2 N3 O Ru
• Title of publication: N-Heterocyclic Carbene Ruthenium Complexes Synthesized by Hydrogen-Bonding-Assisted Strategy for Dehydrogenative Rearrangement of Esters
• Authors of publication: Gong, Zhi-Yuan; Tao, Sheng; Li, Xiao-Bin; Wang, Tao; Chen, Fei; Du, Zhi-Hong; Bo, Chun-Bo; Li, Min; Liu, Ning
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 27.7159 ± 0.0009 Å
• b: 9.35 ± 0.0003 Å
• c: 21.0421 ± 0.0006 Å
• α: 90°
• β: 98.551 ± 0.003°
• γ: 90°
• Cell volume: 5392.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No