Information card for entry 1550039

Structure parameters

• Formula: C27 H41 Cr N8 O9
• Calculated formula: C27 H41 Cr N8 O9
• SMILES: [Cr]12(ON(=O)=O)(ON(=O)=O)([n]3[nH]c(cc3c3[n]1c(ccc3)c1[n]2[nH]c(c1)C(C)(C)C)C(C)(C)C)N=O.O1CCCC1.O1CCCC1
• Title of publication: Selective Deoxygenation of Nitrate to Nitrosyl using Trivalent Chromium and the Mashima Reagent: Reductive Silylation
• Authors of publication: Seo, Junghee; Cabelof, Alyssa; Chen, Chun-Hsing; Caulton, Kenneth G.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 30.214 ± 0.013 Å
• b: 10.381 ± 0.004 Å
• c: 23.797 ± 0.01 Å
• α: 90°
• β: 113.791 ± 0.005°
• γ: 90°
• Cell volume: 6830 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1539
• Residual factor for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections: 0.3578
• Weighted residual factors for significantly intense reflections: 0.3321
• Weighted residual factors for all reflections included in the refinement: 0.3578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9998
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No