Information card for entry 7018540

Structure parameters

• Formula: C8 H16 Mg N10 O8
• Calculated formula: C8 H16 Mg N10 O8
• SMILES: C(#N)c1c(C#N)nn[n-]1.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.C(#N)c1c(C#N)nn[n-]1.O
• Title of publication: Metal salts of the 4,5-dicyano-2H-1,2,3-triazole anion ([C(4)N(5)](-)).
• Authors of publication: Sabaté, Carles Miró; Jeanneau, Erwann; Delalu, Henri
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 3817 - 3825
• a: 9.243 ± 0.001 Å
• b: 15.828 ± 0.002 Å
• c: 6.4632 ± 0.0009 Å
• α: 90°
• β: 90.23 ± 0.01°
• γ: 90°
• Cell volume: 945.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1062
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections: 0.1754
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0536
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No