Information card for entry 2102221

Structure parameters

• Chemical name: 2-Amino-4,6-bis(3-pyridylmethoxy)pyrimidine
• Formula: C16 H15 N5 O2
• Calculated formula: C16 H15 N5 O2
• SMILES: n1c(N)nc(cc1OCc1cnccc1)OCc1cnccc1
• Title of publication: Symmetrically 4,6-disubstituted 2-aminopyrimidines and 2-amino-5-nitrosopyrimidines: interplay of molecular, molecular‒electronic and supramolecular structures
• Authors of publication: Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: 76 - 89
• a: 11.3545 ± 0.0003 Å
• b: 12.7528 ± 0.0004 Å
• c: 16.9511 ± 0.0006 Å
• α: 70.038 ± 0.001°
• β: 73.206 ± 0.001°
• γ: 79.626 ± 0.001°
• Cell volume: 2199.62 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1668
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No