Information card for entry 4022601

Structure parameters

• Common name: Compound 29
• Chemical name: 3,3"-dinitro-[1,1';2',1"]-terphenyl
• Formula: C18 H12 N2 O4
• Calculated formula: C18 H12 N2 O4
• SMILES: c1(cc(ccc1)N(=O)=O)c1c(c2cc(ccc2)N(=O)=O)cccc1
• Title of publication: Controlling the Scholl Reaction
• Authors of publication: Benjamin T. King; Jiří Kroulík; Charles R. Robertson; Pawel Rempala; Cameron L. Hilton; Justin D. Korinek; Lisa M. Gortari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2279 - 2288
• a: 16.6974 ± 0.0009 Å
• b: 9.9231 ± 0.0006 Å
• c: 10.2577 ± 0.0006 Å
• α: 90°
• β: 117.882 ± 0.001°
• γ: 90°
• Cell volume: 1502.3 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No