Information card for entry 2016515

Structure parameters

• Chemical name: 2-[(2-amino-4,6-di-1-piperidylpyrimidin-5-yl)methylene]malononitrile
• Formula: C18 H23 N7
• Calculated formula: C18 H23 N7
• SMILES: n1c(N)nc(N2CCCCC2)c(c1N1CCCCC1)C=C(C#N)C#N
• Title of publication: Hydrogen-bonded ribbons in ethyl (<i>E</i>)-3-[2-amino-4,6-bis(dimethylamino)pyrimidin-5-yl]-2-cyanoacrylate and 2-[(2-amino-4,6-di-1-piperidylpyrimidin-5-yl)methylene]malononitrile
• Authors of publication: Trilleras, Jorge; Low, John N.; Cobo, Justo; Marchal, Antonio; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o145 - o148
• a: 9.696 ± 0.0008 Å
• b: 14.752 ± 0.003 Å
• c: 15.418 ± 0.003 Å
• α: 116.332 ± 0.013°
• β: 96.794 ± 0.01°
• γ: 93.587 ± 0.009°
• Cell volume: 1946.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1307
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes