Information card for entry 2207220

Structure parameters

• Chemical name: 5-Amino-1-methyl-4H-tetrazolium picrate
• Formula: C8 H8 N8 O7
• Calculated formula: C8 H8 N8 O7
• SMILES: n1(nn[nH+]c1N)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: 5-Amino-1-methyl-4<i>H</i>-tetrazolium picrate
• Authors of publication: Lyakhov, Alexander S.; Sergei V. Voitekhovich; Ivashkevich, Ludmila S.; Gaponik, Pavel N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3645 - o3647
• a: 5.9278 ± 0.0011 Å
• b: 10.234 ± 0.002 Å
• c: 11.6013 ± 0.0018 Å
• α: 107.311 ± 0.014°
• β: 100.662 ± 0.014°
• γ: 98.548 ± 0.015°
• Cell volume: 644.6 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes