Information card for entry 1511980

Structure parameters

• Common name: OH1
• Chemical name: 2-(3-(2-(4-Hydroxyphenyl)vinyl)-5,5-dimethylcyclohex-2-en-1-ylidene)-malononit rile
• Formula: C19 H18 N2 O
• Calculated formula: C19 H18 N2 O
• SMILES: Oc1ccc(cc1)/C=C/C1=CC(=C(C#N)C#N)CC(C1)(C)C
• Title of publication: Molecular Origins of the High-Performance Nonlinear Optical Susceptibility in a Phenolic Polyene Chromophore: Electron Density Distributions, Hydrogen Bonding, and ab Initio Calculations
• Authors of publication: Lin, Tze-Chia; Cole, Jacqueline M.; Higginbotham, Andrew P.; Edwards, Alison J.; Piltz, Ross O.; Pérez-Moreno, Javier; Seo, Ji-Youn; Lee, Seung-Chul; Clays, Koen; Kwon, O-Pil
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 18
• Pages of publication: 9416
• a: 15.393 ± 0.003 Å
• b: 10.798 ± 0.002 Å
• c: 9.5855 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1593.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No