Information card for entry 2238351

Structure parameters

• Chemical name: 1-[6-(3,5-Dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]guanidin-2-ium perchlorate methanol monosolvate
• Formula: C9 H16 Cl N9 O5
• Calculated formula: C9 H16 Cl N9 O5
• SMILES: Cl(=O)(=O)(=O)[O-].NC(=[NH2+])Nc1nnc(nn1)n1nc(cc1C)C.OC
• Title of publication: 1-[6-(3,5-Dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]guanidin-2-ium perchlorate methanol monosolvate
• Authors of publication: Hu, Yong-Peng; Yan, Biao; Li, Jie; Ma, Hai-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1332
• a: 12.7906 ± 0.0015 Å
• b: 8.0149 ± 0.001 Å
• c: 16.644 ± 0.002 Å
• α: 90°
• β: 108.305 ± 0.001°
• γ: 90°
• Cell volume: 1619.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes