Information card for entry 7226961

Structure parameters

• Chemical name: (E)‒4‒(2,4‒Dinitrophenylmethylenimino)‒2,6‒dimethylphenol (2h)
• Formula: C15 H13 N3 O5
• Calculated formula: C15 H13 N3 O5
• SMILES: c1(ccc(cc1N(=O)=O)N(=O)=O)/C=N/c1cc(c(c(c1)C)O)C
• 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: 6.6932 ± 0.0004 Å
• b: 7.6756 ± 0.0005 Å
• c: 15.1649 ± 0.0009 Å
• α: 86.795 ± 0.002°
• β: 85.596 ± 0.002°
• γ: 68.438 ± 0.002°
• Cell volume: 722.1 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No