Information card for entry 1502985

Structure parameters

• Formula: C22 H20 N2 S4
• Calculated formula: C22 H20 N2 S4
• SMILES: S1C(=C(SC1=C(C(=C1SC(=C(S1)C)C)c1cnccc1)c1cnccc1)C)C
• 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: 16.1903 ± 0.0019 Å
• b: 9.7742 ± 0.0009 Å
• c: 13.6344 ± 0.0016 Å
• α: 90°
• β: 105.714 ± 0.007°
• γ: 90°
• Cell volume: 2077 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No