Information card for entry 7153922

Structure parameters

• Formula: C41 H31 Cl3 N4
• Calculated formula: C41 H31 Cl3 N4
• SMILES: ClC(Cl)Cl.c1cc(ccc1c1cc(c(cc1c1ccc(cc1)C#Cc1ccc(N(C)C)cc1)C#N)C#N)C#Cc1ccc(N(C)C)cc1
• Title of publication: Dicyanobenzene and dicyanopyrazine derived X-shaped charge-transfer chromophores: comparative and structure-property relationship study.
• Authors of publication: Dokládalová, L; Bureš, F; Kuznik, W.; Kityk, I. V.; Wojciechowski, A.; Mikysek, T.; Almonasy, N.; Ramaiyan, M.; Padělková, Z; Kulhánek, J; Ludwig, M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 5517 - 5527
• a: 38.9202 ± 0.0004 Å
• b: 12.316 ± 0.0003 Å
• c: 14.8423 ± 0.0006 Å
• α: 90°
• β: 99.601 ± 0.004°
• γ: 90°
• Cell volume: 7014.9 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No