Information card for entry 2218971

Structure parameters

• Chemical name: 2-{4-[5-(3-pyridyl)-2<i>H</i>-tetrazol-2-ylmethyl]phenyl}benzonitrile
• Formula: C20 H14 N6
• Calculated formula: C20 H14 N6
• SMILES: C(#N)c1ccccc1c1ccc(cc1)Cn1nc(c2cccnc2)nn1
• Title of publication: 2-{4-[5-(3-Pyridyl)-2<i>H</i>-tetrazol-2-ylmethyl]phenyl}benzonitrile
• Authors of publication: Dai, Wei; Fu, Da-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1444
• a: 10.2096 ± 0.0009 Å
• b: 13.3071 ± 0.0016 Å
• c: 13.709 ± 0.002 Å
• α: 77.24 ± 0.02°
• β: 69.08 ± 0.02°
• γ: 83.52 ± 0.03°
• Cell volume: 1695.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1654
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes