Information card for entry 1502984

Structure parameters

• Formula: C11 H11 N S2
• Calculated formula: C11 H11 N S2
• SMILES: CC1=C(C)SC(=Cc2ccncc2)S1
• 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: 12.615 ± 0.003 Å
• b: 6.3425 ± 0.0013 Å
• c: 14.48 ± 0.003 Å
• α: 90°
• β: 113.24 ± 0.006°
• γ: 90°
• Cell volume: 1064.5 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No