Information card for entry 7225841

Structure parameters

• Formula: C31 H34 N2 O4 S
• Calculated formula: C31 H34 N2 O4 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.OCC1CCN(c2ccc(/C=C/c3[n+](c4ccccc4cc3)C)cc2)CC1
• Title of publication: Multi-functional supramolecular building blocks with hydroxy piperidino groups: new opportunities for developing nonlinear optical ionic crystals
• Authors of publication: Lee, Kang-Hyun; Lee, Seung-Heon; Yun, Hoseop; Jazbinsek, Mojca; Kim, Jun Wan; Rotermund, Fabian; Kwon, O-Pil
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 31
• Pages of publication: 5832
• a: 6.44 ± 0.0004 Å
• b: 16.3764 ± 0.001 Å
• c: 12.5711 ± 0.001 Å
• α: 90°
• β: 93.626 ± 0.002°
• γ: 90°
• Cell volume: 1323.14 ± 0.16 ų
• Cell temperature: 150 ± 0.5 K
• Ambient diffraction temperature: 150 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No