Information card for entry 4508526

Structure parameters

• Formula: C25.5 H26 N O7 S
• Calculated formula: C25.5 H26 N O7 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)cc1.[n+]1(c(/C=C/c2ccc(O)c(OC)c2)ccc2c1cccc2)C.OC.O
• Title of publication: Crystal Engineering of Acentric Styryl Quinolinium Crystals with Strongly Hydrogen-Bonded Phenolic Anions
• Authors of publication: Kim, Ji-Soo; Jeong, Jae-Hyeok; Yun, Hoseop; Jazbinsek, Mojca; Kim, Jun Wan; Rotermund, Fabian; Kwon, O-Pil
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 5085
• a: 11.2479 ± 0.0004 Å
• b: 14.1825 ± 0.0006 Å
• c: 15.5718 ± 0.0006 Å
• α: 90°
• β: 108.49 ± 0.0011°
• γ: 90°
• Cell volume: 2355.83 ± 0.16 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No