Information card for entry 2205247

Structure parameters

• Chemical name: 2,3,5,6-Tetramethylpyrazine‒p-nitrophenol (1/2)
• Formula: C20 H22 N4 O6
• Calculated formula: C20 H22 N4 O6
• SMILES: Cc1nc(C)c(C)nc1C.N(=O)(=O)c1ccc(cc1)O.c1(ccc(cc1)O)N(=O)=O
• Title of publication: 2,3,5,6-Tetramethylpyrazine‒<i>p</i>-nitrophenol (1/2)
• Authors of publication: Xiao-Qing Cai; Mao-Lin Hu; Ya-Juan Zhao; Ya-Qian Cheng; Shun Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o614 - o615
• a: 4.7521 ± 0.0002 Å
• b: 8.87 ± 0.0004 Å
• c: 13.1941 ± 0.0006 Å
• α: 73.916 ± 0.002°
• β: 81.771 ± 0.002°
• γ: 74.706 ± 0.002°
• Cell volume: 513.98 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0809
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes