Information card for entry 7200571

Structure parameters

• 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) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction
• Authors of publication: Seliger, Janez; Žagar, Veselko; Gotoh, Kazuma; Ishida, Hiroyuki; Konnai, Akiko; Amino, Daiki; Asaji, Tetsuo
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2281 - 2286
• a: 3.7572 ± 0.0002 Å
• b: 20.1855 ± 0.0012 Å
• c: 9.6392 ± 0.0006 Å
• α: 90°
• β: 99.189 ± 0.002°
• γ: 90°
• Cell volume: 721.66 ± 0.07 ų
• Cell temperature: 185 ± 1 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No