Information card for entry 2216868

Structure parameters

• Chemical name: 5,5'-(p-phenylene)di-1<i>H</i>-tetrazole
• Formula: C8 H6 N8
• Calculated formula: C8 H6 N8
• SMILES: n1n[nH]c(n1)c1ccc(cc1)c1[nH]nnn1
• Title of publication: 5,5'-(<i>p</i>-Phenylene)di-1<i>H</i>-tetrazole
• Authors of publication: Xiang He; Bao-Li An; Ming-Xing Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o40 - o40
• a: 4.5396 ± 0.0004 Å
• b: 9.8219 ± 0.001 Å
• c: 9.7525 ± 0.001 Å
• α: 90°
• β: 92.91 ± 0.005°
• γ: 90°
• Cell volume: 434.28 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes