Information card for entry 7207832

Structure parameters

• Formula: C29 H25 N O5 S
• Calculated formula: C29 H25 N O5 S
• SMILES: S(=O)(=O)([O-])c1cc2ccccc2cc1.[n+]1(c2ccccc2ccc1/C=C/c1cc(OC)c(O)cc1)C
• Title of publication: New acentric quinolinium crystal with high order parameter for nonlinear optical and electro-optic applications
• Authors of publication: Kim, Pil-Joo; Jazbinsek, Mojca; Jeong, Jae-Hyeok; Kim, Jong-Taek; Lee, Yoon Sup; Jung, Yeong-Min; Lee, Soon W.; Kwon, O-Pil
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 3633
• a: 7.1438 ± 0.0002 Å
• b: 10.8234 ± 0.0002 Å
• c: 15.2054 ± 0.0003 Å
• α: 90°
• β: 99.562 ± 0.001°
• γ: 90°
• Cell volume: 1159.35 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No