Information card for entry 1506408

Structure parameters

• Formula: C10 H14 N2 O2 S
• Calculated formula: C10 H14 N2 O2 S
• SMILES: c1(ccc(cc1)N(=O)=O)SNC(C)(C)C
• Title of publication: Influence of pi-stacking on the resonant enhancement of the second-order nonlinear optical response of dipolar chromophores.
• Authors of publication: Zhang, Wei; Cozzolino, Anthony F.; Mahmoudkhani, Amir H.; Tulumello, Mark; Mansour, Sarah; Vargas-Baca, Ignacio
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 39
• Pages of publication: 18378 - 18384
• a: 24.37 ± 0.009 Å
• b: 31.908 ± 0.011 Å
• c: 5.941 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4620 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No