Information card for entry 4515925

Structure parameters

• Formula: C7 H10 N4
• Calculated formula: C7 H10 N4
• SMILES: C1(=C(N=C(NC1C)C)N)C#N
• Title of publication: Unusual Nucleophilic Addition of Grignard Reagents in the Synthesis of 4-Amino-pyrimidines.
• Authors of publication: Tinson, Ryan A. J.; Hughes, David L.; Ward, Leanne; Stephenson, G. Richard
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 8937 - 8944
• a: 9.3247 ± 0.0004 Å
• b: 8.2469 ± 0.0004 Å
• c: 10.8377 ± 0.0005 Å
• α: 90°
• β: 92.037 ± 0.004°
• γ: 90°
• Cell volume: 832.89 ± 0.07 ų
• Cell temperature: 140.1 ± 0.5 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No