Information card for entry 7226195

Structure parameters

• Formula: C7 H5 Br N4 O2
• Calculated formula: C7 H5 Br N4 O2
• SMILES: O.c1(c2ccc(c(c2)Br)O)[nH]nnn1
• Title of publication: A comparative study between heterogeneous stannous chloride loaded silica nanoparticles and a homogeneous stannous chloride catalyst in the synthesis of 5-substituted 1H-tetrazole
• Authors of publication: Kumar, Arvind; Kumar, Satyanand; Khajuria, Yugal; Awasthi, Satish Kumar
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 79
• Pages of publication: 75227
• a: 7.169 ± 0.003 Å
• b: 13.975 ± 0.006 Å
• c: 18.344 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1837.8 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2494
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.2771
• Weighted residual factors for all reflections included in the refinement: 0.3868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No