Information card for entry 2218384

Structure parameters

• Chemical name: 4-[5-(3-Pyridyl)-2<i>H</i>-tetrazol-2-ylmethyl]benzonitrile
• Formula: C14 H10 N6
• Calculated formula: C14 H10 N6
• SMILES: c1ccc(cn1)c1nn(Cc2ccc(cc2)C#N)nn1
• Title of publication: 4-[5-(3-Pyridyl)-2<i>H</i>-tetrazol-2-ylmethyl]benzonitrile
• Authors of publication: Hu, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o973
• a: 8.0452 ± 0.0016 Å
• b: 8.7081 ± 0.0017 Å
• c: 10.171 ± 0.002 Å
• α: 94.61 ± 0.03°
• β: 104.95 ± 0.03°
• γ: 111.11 ± 0.03°
• Cell volume: 630.3 ± 0.3 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: 0.0737
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes