Information card for entry 7108349

Structure parameters

• Formula: C40 H45 Cl N4 O2 S
• Calculated formula: C40 H45 Cl N4 O2 S
• SMILES: ClCCCCCCOc1c2c3N(CCC(c3cc1/C=C(/C=C/C1C(OC(C=1C#N)=C(C#N)C#N)(C)C)\c1sccc1)(C)C)CCC2(C)C
• Title of publication: Synthesis of novel nonlinear optical chromophore to achieve ultrahigh electro-optic activity
• Authors of publication: Jieyun Wu; Shuhui Bo; Jialei Liu; Tingting Zhou; Hongyan Xiao; Ling Qiu; Zhen Zhen; Xinhou Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9637
• a: 10.2373 ± 0.0016 Å
• b: 12.2791 ± 0.0018 Å
• c: 16.455 ± 0.003 Å
• α: 97.386 ± 0.013°
• β: 106.742 ± 0.007°
• γ: 108.025 ± 0.009°
• Cell volume: 1829 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No