Information card for entry 1502983

Structure parameters

• Formula: C11 H11 N S2
• Calculated formula: C11 H11 N S2
• SMILES: S1C(SC(=C1C)C)=Cc1ncccc1
• Title of publication: Pyridyldithiafulvenes as precursors of coordination-driven self-assembled redox active macrocycle.
• Authors of publication: Gontier, Elodie; Bellec, Nathalie; Brignou, Pierre; Gohier, Arnaud; Guerro, Michel; Roisnel, Thierry; Lorcy, Dominique
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2386 - 2389
• a: 8.0518 ± 0.0006 Å
• b: 15.3345 ± 0.0012 Å
• c: 8.7652 ± 0.0007 Å
• α: 90°
• β: 96.317 ± 0.002°
• γ: 90°
• Cell volume: 1075.67 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No