Information card for entry 1516747

Structure parameters

• Formula: C3 H8 N6
• Calculated formula: C3 H8 N6
• SMILES: [NH2+]=C(N)C.c1[n-]nnn1
• 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: 13.574 ± 0.004 Å
• b: 4.9473 ± 0.0013 Å
• c: 36.772 ± 0.01 Å
• α: 90°
• β: 96.297 ± 0.003°
• γ: 90°
• Cell volume: 2454.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No