Information card for entry 7125490

Structure parameters

• Formula: C36 H28 B N6 Na
• Calculated formula: C36 H28 B N6 Na
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Na+].n1nc(c2ccccn2)nnc1c1ncccc1
• Title of publication: A polymeric sodium complex of 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine.
• Authors of publication: Constable, E. C.; Housecroft, C. E.; Kariuki, B. M.; Kelly, N.; Smith, C. B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2134 - 2135
• a: 17.2064 ± 0.0004 Å
• b: 12.4777 ± 0.0003 Å
• c: 15.3058 ± 0.0003 Å
• α: 90°
• β: 115.529 ± 0.001°
• γ: 90°
• Cell volume: 2965.27 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No