Information card for entry 7153923

Structure parameters

• Formula: C24.5 H23 Cl N4
• Calculated formula: C24.5 H23 Cl N4
• SMILES: ClCCl.c1(c(c2ccc(N(C)C)cc2)cc(c(c1)C#N)C#N)c1ccc(cc1)N(C)C
• 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: 12.148 ± 0.0005 Å
• b: 13.7149 ± 0.0006 Å
• c: 14.8781 ± 0.0012 Å
• α: 98.9 ± 0.006°
• β: 107.234 ± 0.005°
• γ: 108.859 ± 0.004°
• Cell volume: 2152.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No