Information card for entry 2213139

Structure parameters

• Chemical name: 1-[1-(4-Nitrophenyl)-1<i>H</i>-tetrazol-5-yl]-1<i>H</i>-1,2,3-benzotriazole
• Formula: C13 H8 N8 O2
• Calculated formula: C13 H8 N8 O2
• SMILES: n1(nnnc1n1nnc2c1cccc2)c1ccc(cc1)N(=O)=O
• Title of publication: 1-[1-(4-Nitrophenyl)-1<i>H</i>-tetrazol-5-yl]-1<i>H</i>-1,2,3-benzotriazole
• Authors of publication: Lyakhov, Alexander S.; Egorova, Nataliya G.; Artamonova, Tatiana V.; Gaponik, Pavel N.; Koldobskii, Grigorii I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2486 - o2487
• a: 5.0841 ± 0.0017 Å
• b: 14.024 ± 0.004 Å
• c: 18.836 ± 0.006 Å
• α: 90°
• β: 92.14 ± 0.03°
• γ: 90°
• Cell volume: 1342.1 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes