Information card for entry 2237549

Structure parameters

• Chemical name: bis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium) 3,4-dioxocyclobutane-1,2-diolate
• Formula: C8 H12 N10 O4
• Calculated formula: C8 H12 N10 O4
• SMILES: O=C1C([O-])=C([O-])C1=O.[nH]1c(n[nH+]c1N)N.[nH]1c(n[nH+]c1N)N
• Title of publication: Bis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium) 3,4-dioxocyclobutane-1,2-diolate
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Johnson, Atim; Yousuf, Sammer; Eno, Ededet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o353 - o354
• a: 15.7186 ± 0.0002 Å
• b: 11.6533 ± 0.0002 Å
• c: 6.8618 ± 0.0001 Å
• α: 90°
• β: 91.734 ± 0.001°
• γ: 90°
• Cell volume: 1256.32 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0548
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes