Information card for entry 2234541

Structure parameters

• Chemical name: 4-[4-(4-Amino-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazol-3-yl]-1,2,5-oxadiazol-3- amine
• Formula: C6 H4 N8 O3
• Calculated formula: C6 H4 N8 O3
• SMILES: Nc1nonc1c1nonc1c1nonc1N
• Title of publication: 4-[4-(4-Amino-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
• Authors of publication: Jia, Si-Yuan; Wang, Bo-Zhou; Fan, Xue-Zhong; Li, Ping; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1573
• a: 7.1681 ± 0.0009 Å
• b: 10.8147 ± 0.0013 Å
• c: 12.3448 ± 0.0018 Å
• α: 90°
• β: 103.155 ± 0.001°
• γ: 90°
• Cell volume: 931.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes