Information card for entry 7211979

Structure parameters

• Formula: C2 H5 N5
• Calculated formula: C2 H5 N5
• SMILES: n1(N)cnnc1N
• 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: 5.3783 ± 0.0012 Å
• b: 11.086 ± 0.003 Å
• c: 13.58 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 809.7 ± 0.4 ų
• Cell temperature: 164 ± 2 K
• Ambient diffraction temperature: 164 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No