Information card for entry 2243701

Structure parameters

• Chemical name: Bis(3-amino-1<i>H</i>-pyrazol-2-ium) fumarate‒fumaric acid (1/1) 2C~3~H~6~N~3~^+^\χdotC~4~H~2~O~4~^2-^\χdotC~4~H~4~O~4~, (II). The reaction of 3-amino-1<i>H</i>-pyrazole with a dilute solution of nitric acid in methanol yields an second, orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate, C~3~H~6~N~3~^+^\χdotNO~3~^-^
• Formula: C14 H18 N6 O8
• Calculated formula: C14 H18 N6 O8
• SMILES: C(=O)(/C=C/C(=O)[O-])[O-].C(=O)(/C=C/C(=O)O)O.[nH]1[nH+]c(cc1)N.c1(cc[nH][nH+]1)N
• Title of publication: Two 3-amino-1<i>H</i>-pyrazol-2-ium salts containing organic anions, and an orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate
• Authors of publication: Archana, Sreeramapura D.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 34 - 41
• a: 8.541 ± 0.0004 Å
• b: 14.0507 ± 0.0007 Å
• c: 7.5137 ± 0.0004 Å
• α: 90°
• β: 98.827 ± 0.006°
• γ: 90°
• Cell volume: 891.02 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes