Information card for entry 4031336

Structure parameters

• Chemical name: (E)-2,6-dibromo-4-(2,4-dinitrostyryl)phenol
• Formula: C14 H8 Br2 N2 O5
• Calculated formula: C14 H8 Br2 N2 O5
• SMILES: c1(c(cc(cc1)N(=O)=O)N(=O)=O)/C=C/c1cc(c(c(c1)Br)O)Br
• Title of publication: Synthesis and Solvatochromism of Substituted 4-(Nitrostyryl)phenolate Dyes.
• Authors of publication: Stock, Rafaela I.; Nandi, Leandro G.; Nicoleti, Celso R.; Schramm, Adriana D. S.; Meller, Sheila L.; Heying, Renata S.; Coimbra, Daniel F.; Andriani, Karla F.; Caramori, Giovanni F.; Bortoluzzi, Adailton J.; Machado, Vanderlei G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 7971 - 7983
• a: 15.3818 ± 0.0004 Å
• b: 6.9603 ± 0.0002 Å
• c: 15.6549 ± 0.0004 Å
• α: 90°
• β: 119.293 ± 0.001°
• γ: 90°
• Cell volume: 1461.73 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No