Information card for entry 7056340

Structure parameters

• Formula: C6 H16 Mg N14 O6
• Calculated formula: C6 H16 Mg N14 O6
• SMILES: [OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].c1nncn1c1[n-]nnn1.c1nncn1c1[n-]nnn1
• Title of publication: Complexes and salts of the nitrogen-rich triazole‒tetrazole hybrid ligand with alkali and alkaline earth metal cations: experimental and theoretical findings
• Authors of publication: Safin, Damir A.; Railliet, Antoine P.; Robeyns, Koen; Mitoraj, Mariusz P.; Kubisiak, Piotr; Sagan, Filip; Garcia, Yann
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 6.7069 ± 0.0004 Å
• b: 20.1149 ± 0.0008 Å
• c: 6.7238 ± 0.0004 Å
• α: 90°
• β: 110.85 ± 0.007°
• γ: 90°
• Cell volume: 847.7 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No