Information card for entry 1551669

Structure parameters

• Formula: C11 H10 Cl2 N2 O4
• Calculated formula: C11 H10 Cl2 N2 O4
• SMILES: C1(C(=O)C(=C(C(=O)C=1[O-])Cl)O)Cl.c1c([nH][nH+]c1C)C
• Title of publication: The Molecular and Crystal Structure of 3,5-Dimethylpyrazole with Chloranilic Acid Adduct
• Authors of publication: MARFO-OWUSU, Emmanuel; THOMPSON, Amber
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2014
• Journal volume: 30
• Journal issue: 0
• Pages of publication: 45
• a: 10.6747 ± 0.0001 Å
• b: 9.4204 ± 0.0001 Å
• c: 13.6237 ± 0.0002 Å
• α: 90°
• β: 108.297 ± 0.0014°
• γ: 90°
• Cell volume: 1300.73 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0272
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for all reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0005
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No