Information card for entry 7061194

Structure parameters

• Formula: C3 H10 Mg N8 O6
• Calculated formula: C3 H10 Mg N8 O6
• SMILES: [Mg]1([OH2])([OH2])([OH2])([OH2])[n]2nnnc2C(=O)c2[n]1nnn2.O
• Title of publication: Alkaline metal and alkaline earth metal salts of di(1H-tetrazol-5-yl)methanone (DTO): energetic catalysts for ammonium perchlorate decomposition
• Authors of publication: Li, Haibo; Wang, Yanna; Wei, Zhenghe; Xia, Lianghong; Li, Zhimin; Zhang, Tonglai
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 4462 - 4469
• a: 11.89 ± 0.002 Å
• b: 16.7 ± 0.003 Å
• c: 11.228 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2229.5 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No