Information card for entry 4106422

Structure parameters

• Formula: C25 H26 N4 O6
• Calculated formula: C25 H26 N4 O6
• SMILES: O(OC(C)(C)C)C(CC(=N\Nc1c(N(=O)=O)cc(N(=O)=O)cc1)/c1ccccc1)c1ccccc1
• Title of publication: Iron-Catalyzed Carbonylation-Peroxidation of Alkenes with Aldehydes and Hydroperoxides
• Authors of publication: Weiping Liu; Yuanming Li; Kaisheng Liu; Zhiping Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10756 - 10759
• a: 9.1415 ± 0.0017 Å
• b: 10.268 ± 0.002 Å
• c: 12.839 ± 0.003 Å
• α: 91.609 ± 0.003°
• β: 93.379 ± 0.003°
• γ: 92.45 ± 0.003°
• Cell volume: 1201.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No