Information card for entry 4003098

Structure parameters

• Formula: C56 H61 Cl N3 O2
• Calculated formula: C56 H61 Cl N3 O2
• SMILES: Clc1c(/C=C/C2=C(C(OC2(C)C)=C(C#N)C#N)C#N)cc(C(C)(C)C)cc1/C=C/C1=CC(=[O]C(=C1)C12CC3CC(C1)CC(C3)C2)C12CC3CC(C1)CC(C3)C2.c1(ccccc1)C
• Title of publication: Design of Near-Infrared-Absorbing Unsymmetrical Polymethine Dyes with Large Quadratic Hyperpolarizabilities
• Authors of publication: Pascal, Simon; Getmanenko, Yulia A.; Zhang, Yadong; Davydenko, Iryna; Ngo, Minh Hoang; Pilet, Guillaume; Redon, Sébastien; Bretonnière, Yann; Maury, Olivier; Ledoux-Rak, Isabelle; Barlow, Stephen; Marder, Seth R.; Andraud, Chantal
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 3410
• a: 12.8656 ± 0.0009 Å
• b: 13.6192 ± 0.0007 Å
• c: 15.3699 ± 0.0009 Å
• α: 78.844 ± 0.004°
• β: 82.313 ± 0.005°
• γ: 64.432 ± 0.006°
• Cell volume: 2379.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1547
• Residual factor for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9399
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No