Information card for entry 1501768

Structure parameters

• Formula: C18 H19 N3 O
• Calculated formula: C18 H19 N3 O
• SMILES: C(#N)c1ccc(cc1)/N=C/c1c(cc(cc1)N(CC)CC)O
• Title of publication: Highly Efficient Photorefractive Organic Polymers Based on Benzonitrile Shiff Bases Nonlinear Chromophores
• Authors of publication: Herrera-Ambriz, Victor-Manuel; Maldonado, José-Luis; Rodríguez, Mario; Castro-Beltrán, Rigoberto; Ramos-Ortíz, Gabriel; Magaña-Vergara, Nancy-Evelyn; Meneses-Nava, Marco-Antonio; Barbosa-García, Oracio; Santillan, Rosa; Farfán, Norberto; Dang, Florian-Xuan; Lacroix, Pascal G.; Ledoux-Rak, Isabelle
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 48
• Pages of publication: 23955
• a: 6.556 ± 0.0002 Å
• b: 7.697 ± 0.0002 Å
• c: 17.438 ± 0.0008 Å
• α: 93.754 ± 0.001°
• β: 97.256 ± 0.001°
• γ: 116.531 ± 0.002°
• Cell volume: 773.58 ± 0.05 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 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: 0.1178
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No