Information card for entry 7115580

Structure parameters

• Formula: C H Cl N O
• Calculated formula: C2.93333 H1.46667 Cl0.266667 N0.666667 O1.33333
• SMILES: c1(ccc(c(c1)/C=C/c1c(cc(c(c1N(=O)=O)/C=C/c1cc(ccc1N(=O)=O)Cl)N(=O)=O)N(=O)=O)N(=O)=O)Cl
• Title of publication: Highly double selective nitration of nitrostilbenes over zeolite
• Authors of publication: Jun-Hui Xu; Jian-Ping Wei; Zheng Hao; Qing-Guo Ma; Xin-Hua Peng
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10710
• a: 7.9603 ± 0.0005 Å
• b: 25.1844 ± 0.0015 Å
• c: 12.0025 ± 0.0007 Å
• α: 90°
• β: 104.539 ± 0.001°
• γ: 90°
• Cell volume: 2329.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.591
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No