Information card for entry 2016808

Structure parameters

• Chemical name: pyrazine‒2,5-dichloro-3,6-dihydroxy-<i>p</i>-benzoquinone (2/1)
• Formula: C14 H10 Cl2 N4 O4
• Calculated formula: C14 H10 Cl2 N4 O4
• Title of publication: Hydrogen bonding in 1,2-diazine‒chloranilic acid (2/1) and 1,4-diazine‒chloranilic acid (2/1) determined at 110 K
• Authors of publication: Gotoh, Kazuma; Asaji, Tetsuo; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o550 - o553
• a: 3.753 ± 0.0003 Å
• b: 18.3915 ± 0.0014 Å
• c: 10.7248 ± 0.0008 Å
• α: 90°
• β: 94.103 ± 0.003°
• γ: 90°
• Cell volume: 738.36 ± 0.1 ų
• Cell temperature: 110 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes