Information card for entry 2219532

Structure parameters

• Chemical name: Tetrakis(1,3,4,6,7,9-hexaaza-1H-phenalen-6-ium) sodium(I) pentakis(tetrafluoridoborate)
• Formula: C28 H20 B5 F20 N24 Na
• Calculated formula: C28 H20 B5 F20 N24 Na
• SMILES: [B](F)(F)(F)[F-].c1nc2c3c(ncnc3[nH]1)[nH+]cn2.[Na]1234([F][B](F)(F)[F]1)([F][B](F)(F)[F]2)([F][B](F)(F)[F]3)[F][B](F)(F)[F]4.c1nc2c3c([nH]cn2)ncnc3[nH+]1.c1nc2c3c([nH]cn2)ncnc3[nH+]1.c1nc2c3c([nH]cn2)ncnc3[nH+]1
• Title of publication: Tetrakis(1,3,4,6,7,9-hexaaza-1<i>H</i>-phenalen-6-ium) sodium(I) pentakis(tetrafluoridoborate)
• Authors of publication: Jiang, Yuqin; Hou, Yanhui; Chen, Yongsheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1318
• a: 15.0665 ± 0.0006 Å
• b: 15.0665 ± 0.0006 Å
• c: 8.9322 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2027.6 ± 0.16 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes