Information card for entry 4337452

Structure parameters

• Common name: KHA Cr(TMC)(OH)(Cl)Cl 100K
• Formula: C16 H38 Cl2 Cr N5 O2
• Calculated formula: C16 H38 Cl2 Cr N5 O2
• SMILES: [Cr]123(Cl)(O)[N]4(C)CCC[N]1(C)CC[N]2(CCC[N]3(CC4)C)C.[Cl-].O.N#CC
• Title of publication: Mechanistic insights into the C-H bond activation of hydrocarbons by chromium(IV) oxo and chromium(III) superoxo complexes.
• Authors of publication: Cho, Kyung-Bin; Kang, Hyeona; Woo, Jaeyoung; Park, Young Jun; Seo, Mi Sook; Cho, Jaeheung; Nam, Wonwoo
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 645 - 652
• a: 7.3527 ± 0.0001 Å
• b: 9.7682 ± 0.0002 Å
• c: 14.9867 ± 0.0002 Å
• α: 90°
• β: 94.875 ± 0.001°
• γ: 90°
• Cell volume: 1072.49 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No