Information card for entry 2205016

Structure parameters

• Chemical name: Hexaaquamanganese(II) 5,5'-(1,4-phenylene)bis-tetrazolate
• Formula: C8 H16 Mn N8 O6
• Calculated formula: C8 H16 Mn N8 O6
• SMILES: [n-]1nnnc1c1ccc(c2[n-]nnn2)cc1.[Mn]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Hexaaquamanganese(II) 5,5'-(1,4-phenylene)ditetrazolate
• Authors of publication: Ma, Zhi-Jie; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m361 - m363
• a: 5.0587 ± 0.0003 Å
• b: 13.4343 ± 0.0007 Å
• c: 11.4989 ± 0.0006 Å
• α: 90°
• β: 96.149 ± 0.001°
• γ: 90°
• Cell volume: 776.97 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes