Information card for entry 2202747

Structure parameters

• Chemical name: 5-Amino-8-(1-aminoethylidene)-8H-tetrazolo[1,5-a]pyridin-7-one dihydrate
• Formula: C7 H12 N6 O3
• Calculated formula: C7 H12 N6 O3
• SMILES: C1(=C(C)\N)c2n(C(=CC/1=O)N)nnn2.O.O
• Title of publication: 5-Amino-8-(1-aminoethylidene)-8<i>H</i>-tetrazolo[1,5-<i>a</i>]pyridin-7-one dihydrate
• Authors of publication: Stefania Fusi; Donato Donati; Fabio Ponticelli
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1589 - o1591
• a: 6.751 ± 0.001 Å
• b: 11.99 ± 0.001 Å
• c: 13.061 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1057.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No