Information card for entry 7224769

Structure parameters

• Formula: C15 H16 I N O
• Calculated formula: C15 H16 I N O
• SMILES: [I-].Oc1ccc(cc1)/C=C/c1[n+](cccc1)CC
• Title of publication: Investigation on the growth, structural, HOMO-LUMO and optical studies of 1-Ethyl -2-[2-(4-hydroxy-phenyl)-vinyl]-pyridinium iodide (HSPI) - A new stilbazolium derivative for third-order NLO applications
• Authors of publication: Nivetha, K.; Kalainathan, S.; Yamada, Manabu; Kondo, Yoshihiko; Hamada, Fumio
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 13.4644 ± 0.0013 Å
• b: 15.4909 ± 0.0013 Å
• c: 14.8626 ± 0.0013 Å
• α: 90°
• β: 110.524 ± 0.003°
• γ: 90°
• Cell volume: 2903.2 ± 0.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No