Information card for entry 2010966

Structure parameters

• Formula: C8 H9 Cl2 N O4
• Calculated formula: C8 H9 Cl2 N O4
• SMILES: ClC1=C(O)C([O-])=C(Cl)C(=O)C1=O.[NH3+]CC
• Title of publication: Ethylammonium and diethylammonium salts of chloranilic acid
• Authors of publication: Ishida, Hiroyuki; Kashino, Setsuo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: e202 - e204
• a: 7.201 ± 0.002 Å
• b: 10.348 ± 0.002 Å
• c: 7.19 ± 0.002 Å
• α: 95.59 ± 0.02°
• β: 92.95 ± 0.02°
• γ: 98.47 ± 0.02°
• Cell volume: 526.2 ± 0.2 ų
• Cell temperature: 303 K
• Ambient diffraction temperature: 303 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: 0.058
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections: 1.29
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No