Information card for entry 4518521

Structure parameters

• Formula: C43 H42 Cr N4 O5 P
• Calculated formula: C43 H42 Cr N4 O5 P
• SMILES: [Cr]123(N4C(=O)C(C)(C(=O)N3C(C(=O)N1c1c(N2C(=O)C4(C)C)cccc1)(C)C)C)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A Highly Reactive Chromium(V)–Oxo TAML Cation Radical Complex in Electron Transfer and Oxygen Atom Transfer Reactions
• Authors of publication: Hong, Young Hyun; Jang, Yuri; Ezhov, Roman; Seo, Mi Sook; Lee, Yong-Min; Pandey, Bhawana; Hong, Seungwoo; Pushkar, Yulia; Fukuzumi, Shunichi; Nam, Wonwoo
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 2889 - 2901
• a: 8.2209 ± 0.0013 Å
• b: 31.649 ± 0.005 Å
• c: 15.344 ± 0.002 Å
• α: 90°
• β: 102.728 ± 0.002°
• γ: 90°
• Cell volume: 3894.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1302
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No