Information card for entry 2242423

Structure parameters

• Chemical name: Dimethylammonium 5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate)
• Formula: C10 H16 N14 O4
• Calculated formula: C10 H16 N14 O4
• SMILES: o1nc(nc1c1n([O-])nnn1)c1noc(n1)c1n([O-])nnn1.[NH2+](C)C.[NH2+](C)C
• 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: 6.0946 ± 0.0006 Å
• b: 8.5197 ± 0.0008 Å
• c: 9.2814 ± 0.0009 Å
• α: 68.259 ± 0.003°
• β: 75.957 ± 0.003°
• γ: 74.816 ± 0.003°
• Cell volume: 426.28 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes