Information card for entry 7211521

Structure parameters

• Formula: C9 H11 Cl2 N O3
• Calculated formula: C9 H11 Cl2 N O3
• Title of publication: Salts and co-crystals of chloranilic acid with organic bases: is it possible to predict a salt formation?
• Authors of publication: Molčanov, Krešimir; Kojić-Prodić, Biserka
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 925
• a: 4.214 ± 0.0001 Å
• b: 19.9252 ± 0.0004 Å
• c: 13.3364 ± 0.0003 Å
• α: 90°
• β: 98.591 ± 0.002°
• γ: 90°
• Cell volume: 1107.22 ± 0.04 ų
• Cell temperature: 293 ± 2 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 significantly intense reflections: 0.0279
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No