Information card for entry 2013386

Structure parameters

• Formula: C8 H13 N5
• Calculated formula: C8 H13 N5
• SMILES: [nH]1nnnc1C(C(C#N)(C)C)(C)C
• Title of publication: Non-linear optical crystals of 2,2,3-trimethyl-3-(1<i>H</i>-1,2,3,4-tetrazol-5-yl)butanenitrile
• Authors of publication: Lyakhov, Alexander S.; Voitekhovich, Sergey V.; Gaponik, Pavel N.; Ivashkevich, Ludmila S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o388 - o389
• a: 15.07 ± 0.003 Å
• b: 6.4292 ± 0.0012 Å
• c: 9.8694 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 956.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes