Information card for entry 2102224

Structure parameters

• Chemical name: 2-Amino-5-nitroso-4,6-bis(3-pyridylmethoxy)pyrimidine
• Formula: C16 H14 N6 O3
• Calculated formula: C16 H14 N6 O3
• SMILES: n1c(N)nc(OCc2cnccc2)c(N=O)c1OCc1cnccc1
• 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: 6.881 ± 0.002 Å
• b: 9.14 ± 0.003 Å
• c: 24.4636 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1538.6 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No