Information card for entry 1516748

Structure parameters

• Formula: C8 H10 N6
• Calculated formula: C8 H10 N6
• SMILES: C(=[NH2+])(c1ccccc1)N.[n-]1nnnc1
• Title of publication: Unusually weak binding interactions in tetrazole-amidine complexes.
• Authors of publication: Tominey, Alan F.; Docherty, Paul H.; Rosair, Georgina M.; Quenardelle, Romain; Kraft, Arno
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1279 - 1282
• a: 7.2044 ± 0.001 Å
• b: 8.5549 ± 0.0014 Å
• c: 15.472 ± 0.003 Å
• α: 90°
• β: 99.564 ± 0.007°
• γ: 90°
• Cell volume: 940.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No