Information card for entry 2242422

Structure parameters

• Chemical name: Bis(hydroxyammonium) 5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate)
• Formula: C6 H8 N14 O6
• Calculated formula: C6 H8 N14 O6
• SMILES: [O-]n1nnnc1c1onc(n1)c1noc(n1)c1n([O-])nnn1.O[NH3+].O[NH3+]
• 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: 5.1011 ± 0.0009 Å
• b: 18.494 ± 0.003 Å
• c: 7.0044 ± 0.0013 Å
• α: 90°
• β: 92.624 ± 0.002°
• γ: 90°
• Cell volume: 660.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes