Information card for entry 7243495

Structure parameters

• Formula: C7 H10 Br N5 O2
• Calculated formula: C7 H10 Br N5 O2
• SMILES: [Br-].n1[n+](c(oc1N)c1c(noc1N)C)C
• Title of publication: New water-soluble isoxazole-linked 1,3,4-oxadiazole derivative with delocalized positive charge
• Authors of publication: Bąchor, Urszula; Drozd-Szczygieł, Ewa; Bąchor, Remigiusz; Jerzykiewicz, Lucjan; Wieczorek, Robert; Mączyński, Marcin
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 47
• Pages of publication: 29668 - 29674
• a: 15.2177 ± 0.0002 Å
• b: 6.7634 ± 0.0001 Å
• c: 11.0057 ± 0.0002 Å
• α: 90°
• β: 109.445 ± 0.002°
• γ: 90°
• Cell volume: 1068.13 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0203
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No