Information card for entry 7226960

Structure parameters

• Chemical name: (E)‒4‒(4‒Nitrophenylmethylenimino)‒2,6‒dichlorophenol
• Formula: C13 H10 Cl2 N2 O4
• Calculated formula: C13 H10 Cl2 N2 O4
• SMILES: c1(ccc(cc1)N(=O)=O)/C=N/c1cc(c(c(c1)Cl)O)Cl.O
• Title of publication: Structure-behavior study of a family of "hybrid cyanine" dyes which exhibit inverted solvatochromism.
• Authors of publication: Stock, Rafaela I.; de Melo, Carlos E. A.; Schramm, Adriana D. S.; Nicoleti, Celso R.; Bortoluzzi, Adailton J.; Heying, Renata da S; Machado, Vanderlei G.; Rezende, Marcos C.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 47
• Pages of publication: 32256 - 32265
• a: 8.7179 ± 0.0003 Å
• b: 13.577 ± 0.0005 Å
• c: 11.6351 ± 0.0004 Å
• α: 90°
• β: 96.555 ± 0.001°
• γ: 90°
• Cell volume: 1368.16 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No