Information card for entry 4502531

Structure parameters

• Formula: C18 H16 Mn N19 Na O
• Calculated formula: C15 H9 Mn N18 Na
• SMILES: [Mn]123([n]4c(nccc4)c4n1nnn4)([n]1c(nccc1)c1n2nnn1)[n]1c(nccc1)c1n3nnn1.[Na+]
• Title of publication: Syntheses, Structures, and Properties of Honeycomb and Square Grid Coordination Polymers with In Situ Formed 5-(2′-Pyrimidyl)tetrazolate
• Authors of publication: Zhang, Jian-Yong; Cheng, Ai-Ling; Sun, Qian; Yue, Qi; Gao, En-Qing
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 2908
• a: 10.64 ± 0.0012 Å
• b: 10.64 ± 0.0012 Å
• c: 13.795 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1352.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2544
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No