Information card for entry 4028606

Structure parameters

• Formula: C18 H18 N6 S2
• Calculated formula: C18 H18 N6 S2
• SMILES: s1c(/N=C/N(C)C)c(cc1/C=C/c1sc(/N=C/N(C)C)c(c1)C#N)C#N
• Title of publication: Insight into the Isoelectronic Character of Azomethines and Vinylenes Using Representative Models: A Spectroscopic and Electrochemical Study
• Authors of publication: Andréanne Bolduc; Abelaziz Al Ouahabi; Charlotte Mallet; W. G. Skene
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9258 - 9269
• a: 16.0473 ± 0.0006 Å
• b: 8.2489 ± 0.0003 Å
• c: 28.1693 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3728.8 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No