Information card for entry 4127589

Structure parameters

• Formula: C12 H7 Br2 N O2
• Calculated formula: C12 H7 Br2 N O2
• SMILES: BrC1=CC(=N(=O)c2ccccc2)C=C(Br)C1=O
• 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: 10.8495 ± 0.0006 Å
• b: 6.8023 ± 0.0003 Å
• c: 16.472 ± 0.0009 Å
• α: 90°
• β: 107.56 ± 0.002°
• γ: 90°
• Cell volume: 1159.01 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0389
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No