Information card for entry 4022600

Structure parameters

• Common name: Compound 28
• Chemical name: 2,2"-dinitro-[1,1';2',1"]-terphenyl
• Formula: C18 H12 N2 O4
• Calculated formula: C18 H12 N2 O4
• SMILES: c1(c(cccc1)N(=O)=O)c1ccccc1c1c(cccc1)N(=O)=O
• 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: 13.1711 ± 0.0013 Å
• b: 9.779 ± 0.001 Å
• c: 11.8797 ± 0.0012 Å
• α: 90°
• β: 100.312 ± 0.002°
• γ: 90°
• Cell volume: 1505.4 ± 0.3 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: 0.0563
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No