Information card for entry 2235881

Structure parameters

• Chemical name: 2,3,5-Triphenyl-2<i>H</i>-tetrazol-3-ium bromide ethanol monosolvate
• Formula: C21 H21 Br N4 O
• Calculated formula: C21 H21 Br N4 O
• SMILES: [Br-].n1n([n+](nc1c1ccccc1)c1ccccc1)c1ccccc1.OCC
• Title of publication: 2,3,5-Triphenyl-2<i>H</i>-tetrazol-3-ium bromide ethanol monosolvate
• Authors of publication: Fun, Hoong-Kun; Chia, Tze Shyang; Mostafa, Gamal A. E.; Hefnawy, Mohamed M.; Abdel-Aziz, Hatem A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2566
• a: 10.087 ± 0.0011 Å
• b: 12.1904 ± 0.0013 Å
• c: 16.5045 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2029.5 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes