Information card for entry 2242424

Structure parameters

• Chemical name: Bis(5-amino-1<i>H</i>-tetrazol-4-ium) 5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate)
• Formula: C8 H16 N22 O8
• Calculated formula: C8 H16 N22 O8
• SMILES: n1(nnnc1c1onc(n1)c1noc(n1)c1n(nnn1)[O-])[O-].c1([nH]nn[nH+]1)N.c1([nH]nn[nH+]1)N.O.O.O.O
• Title of publication: Effect of counter-ion on packing and crystal density of 5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate) with five different cations
• Authors of publication: Giles, Ian D.; DeHope, Alan J.; Zuckerman, Nathaniel B.; Parrish, Damon A.; Pagoria, Philip F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 505 - 513
• a: 24.783 ± 0.002 Å
• b: 12.7081 ± 0.0011 Å
• c: 6.8396 ± 0.0006 Å
• α: 90°
• β: 96.289 ± 0.001°
• γ: 90°
• Cell volume: 2141.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes