Information card for entry 2210994

Structure parameters

• Chemical name: 2,3,7,8-Tetrakis(5-chlorothien-2-yl)pyrazino[2,3-<i>g</i>]quinoxaline‒para-xylene (3/2)
• Formula: C94 H50 Cl12 N12 S12
• Calculated formula: C94 H50 Cl12 N12 S12
• SMILES: Cc1ccc(cc1)C.Cc1ccc(cc1)C.Clc1ccc(s1)c1nc2cc3nc(c4ccc(s4)Cl)c(nc3cc2nc1c1ccc(s1)Cl)c1ccc(s1)Cl.Clc1ccc(s1)c1nc2cc3nc(c4ccc(s4)Cl)c(nc3cc2nc1c1ccc(s1)Cl)c1ccc(s1)Cl.Clc1ccc(s1)c1nc2cc3nc(c4ccc(s4)Cl)c(nc3cc2nc1c1ccc(s1)Cl)c1ccc(s1)Cl
• Title of publication: 2,3,7,8-Tetrakis(5-chlorothien-2-yl)pyrazino[2,3-<i>g</i>]quinoxaline‒<i>para</i>-xylene (3/2)
• Authors of publication: Bellizzi, Mary; Crundwell, Guy; Zeller, Matthias; Hunter, Allen D.; McBurney, Brian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5249 - o5251
• a: 11.4457 ± 0.0017 Å
• b: 12.1201 ± 0.0018 Å
• c: 17.054 ± 0.003 Å
• α: 80.079 ± 0.002°
• β: 75.752 ± 0.002°
• γ: 81.631 ± 0.002°
• Cell volume: 2245.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes