Information card for entry 4127590

Structure parameters

• Formula: C72 H78 N4 O3 Ru
• Calculated formula: C72 H78 N4 O3 Ru
• SMILES: [Ru]123([n]4c5ccc4=C(c4ccc(cc4)C)c4ccc(C(=c6[n]1c(cc6)C(=c1ccc(=C5c5ccc(cc5)C)n21)c1ccc(cc1)C)c1ccc(cc1)C)n34)(=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)[O]=C(OCC)C.C(CCC)CC
• Title of publication: Ruthenium(II) Porphyrin Quinoid Carbene Complexes: Synthesis, Crystal Structure, and Reactivity toward Carbene Transfer and Hydrogen Atom Transfer Reactions.
• Authors of publication: Wang, Hai-Xu; Wan, Qingyun; Wu, Kai; Low, Kam-Hung; Yang, Chen; Zhou, Cong-Ying; Huang, Jie-Sheng; Che, Chi-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 9027 - 9046
• a: 17.3283 ± 0.0008 Å
• b: 18.8683 ± 0.001 Å
• c: 20.1718 ± 0.001 Å
• α: 90°
• β: 108.391 ± 0.003°
• γ: 90°
• Cell volume: 6258.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No