Information card for entry 7151703

Structure parameters

• Formula: C12 H13 N5
• Calculated formula: C12 H13 N5
• SMILES: n1(nnc(c1N)C#N)c1c(cccc1)C(C)C
• Title of publication: A fully automated, multistep flow synthesis of 5-amino-4-cyano-1,2,3-triazoles.
• Authors of publication: Smith, Catherine J.; Nikbin, Nikzad; Ley, Steven V.; Lange, Heiko; Baxendale, Ian R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1938 - 1947
• a: 33.4277 ± 0.0008 Å
• b: 6.1102 ± 0.0002 Å
• c: 12.4082 ± 0.0003 Å
• α: 90°
• β: 106.375 ± 0.002°
• γ: 90°
• Cell volume: 2431.57 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.047
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No