Information card for entry 2012782

Structure parameters

• Chemical name: Bis(5-phenyltetrazol-2-yl)methane
• Formula: C15 H12 N8
• Calculated formula: C15 H12 N8
• SMILES: C(n1nc(nn1)c1ccccc1)n1nc(nn1)c1ccccc1
• Title of publication: Bis(5-phenyltetrazol-2-yl)methane
• Authors of publication: Lyakhov, Alexander S.; Gaponik, Pavel N.; Grigoriev, Yuri V.; Ivashkevich, Ludmila S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o381 - o383
• a: 11.053 ± 0.002 Å
• b: 7.409 ± 0.002 Å
• c: 17.956 ± 0.004 Å
• α: 90°
• β: 100.16 ± 0.02°
• γ: 90°
• Cell volume: 1447.4 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes