Information card for entry 1502986

Structure parameters

• Formula: C22 H20 N2 S4
• Calculated formula: C22 H20 N2 S4
• SMILES: CC1=C(C)SC(S1)=C(c1ccncc1)C(=C1SC(=C(C)S1)C)c1ccncc1
• 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: 9.5582 ± 0.0016 Å
• b: 11.926 ± 0.002 Å
• c: 18.283 ± 0.003 Å
• α: 90°
• β: 92.333 ± 0.009°
• γ: 90°
• Cell volume: 2082.4 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No