Information card for entry 7233819

Structure parameters

• Chemical name: 2-[[4-[hydroxymethyl(methyl)amino]phenyl]methylene]propanedinitrile
• Formula: C13 H13 N3 O
• Calculated formula: C13.0027 H13.0072 N3.0009 O1.0009
• Title of publication: A low molecular weight OLED material: 2-(4-((2-hydroxyethyl)(methyl)amino)benzylidene)malononitrile. Synthesis, crystal structure, thin film morphology, spectroscopic characterization and DFT calculations
• Authors of publication: Percino, M. Judith; Cerón, Margarita; Venkatesan, Perumal; Pérez-Gutiérrez, Enrique; Santos, Pilar; Ceballos, Paulina; Castillo, Armando E.; Gordillo-Guerra, Paola; Anandhan, Karnambaram; Barbosa-García, Oracio; Bernal, Wilson; Thamotharan, Subbiah
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 49
• Pages of publication: 28704
• a: 7.24645 ± 0.00014 Å
• b: 17.8507 ± 0.0004 Å
• c: 9.27013 ± 0.00018 Å
• α: 90°
• β: 92.137 ± 0.0016°
• γ: 90°
• Cell volume: 1198.3 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No