Information card for entry 4513669

Structure parameters

• Formula: C23 H27 I N2 O S
• Calculated formula: C23 H27 I N2 O S
• SMILES: c1ccc2c(c1)ccc1c2C(C)(C)C(/C=C/c2ccc(N(C)C)s2)=[N+]1C.[I-].O
• Title of publication: Engineering of Organic Chromophores with Large Second-Order Optical Nonlinearity and Superior Crystal Growth Ability
• Authors of publication: Chen, Honghong; Ma, Qi; Zhou, Yuqiao; Yang, Zhou; Jazbinsek, Mojca; Bian, Yongzhong; Ye, Ning; Wang, Dong; Cao, Hui; He, Wanli
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5560
• a: 11.9049 ± 0.0008 Å
• b: 12.9122 ± 0.0009 Å
• c: 14.2096 ± 0.0016 Å
• α: 90°
• β: 92.885 ± 0.01°
• γ: 90°
• Cell volume: 2181.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No