Information card for entry 2204713

Structure parameters

• Formula: C14 H14 Cl2 N4 O4
• Calculated formula: C14 H14 Cl2 N4 O4
• SMILES: C1([O-])=C(C(=O)C([O-])=C(C1=O)Cl)Cl.c1(cc[nH][nH+]1)C.c1(cc[nH][nH+]1)C
• Title of publication: Bis(3-methylpyrazolium) chloranilate
• Authors of publication: Hiroyuki Ishida
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2506 - o2508
• a: 8.9885 ± 0.0015 Å
• b: 5.7445 ± 0.0012 Å
• c: 15.471 ± 0.003 Å
• α: 90°
• β: 98.749 ± 0.015°
• γ: 90°
• Cell volume: 789.5 ± 0.3 ų
• Cell temperature: 302 K
• Ambient diffraction temperature: 302 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: 0.101
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes