Information card for entry 7211978

Structure parameters

• Formula: C2 H5 N5
• Calculated formula: C2 H5 N5
• SMILES: n1(N)c(nnc1)N
• Title of publication: Analysis of the crystal structure of two polymorphic modifications of 3,4-diamino-1,2,4-triazole based on the energy of the intermolecular interactions
• Authors of publication: Konovalova, Irina S.; Shishkina, Svitlana V.; Paponov, Boris V.; Shishkin, Oleg V.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 909
• a: 6.1601 ± 0.0005 Å
• b: 5.9993 ± 0.0005 Å
• c: 11.3396 ± 0.0008 Å
• α: 90°
• β: 93.849 ± 0.006°
• γ: 90°
• Cell volume: 418.12 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No