Information card for entry 4504363

Structure parameters

• Chemical name: 1-(2-amino-4-methylpyrimidin-6-yl)-2-(3-methoxypyridin-5-yl)ethyne, (CH2Cl2)0.5
• Formula: C13.5 H13 Cl N4 O
• Calculated formula: C13.5 H13 Cl N4 O
• Title of publication: Balancing Hydrogen-Bond Donors and Acceptors in a Family of Bifunctional Aromatic N-Heterocycles
• Authors of publication: B. Aakeröy, Christer; Schultheiss, Nate; Desper, John; Moore, Curtis
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2324
• a: 7.2432 ± 0.0008 Å
• b: 7.7893 ± 0.0008 Å
• c: 12.695 ± 0.0013 Å
• α: 107.292 ± 0.002°
• β: 91.059 ± 0.002°
• γ: 98.566 ± 0.002°
• Cell volume: 674.75 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No