Information card for entry 4024122

Structure parameters

• Formula: C15 H7 N3 S2
• Calculated formula: C15 H7 N3 S2
• SMILES: C1=CSC(S1)=C(C#N)C(=C(C#N)C#N)c1ccccc1
• Title of publication: Synthesis, Structure, and Optical Properties of 1,4-Dithiafulvene-Based Nonlinear Optic-phores
• Authors of publication: Silvia Alías; Raquel Andreu; María Jesús Blesa; Santiago Franco; Javier Garín; Aurora Gragera; Jesús Orduna; Pilar Romero; Belén Villacampa; Magali Allain
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6440 - 6446
• a: 10.332 ± 0.002 Å
• b: 6.883 ± 0.001 Å
• c: 10.983 ± 0.002 Å
• α: 90°
• β: 116.71 ± 0.02°
• γ: 90°
• Cell volume: 697.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No