Information card for entry 2102223

Structure parameters

• Chemical name: 2-Amino-4,6-bis(benzylamino)-5-nitrosopyrimidine
• Formula: C18 H18 N6 O
• Calculated formula: C18 H18 N6 O
• SMILES: n1c(N)nc(NCc2ccccc2)c(N=O)c1NCc1ccccc1
• 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: 12.9416 ± 0.0001 Å
• b: 6.6816 ± 0.0003 Å
• c: 20.0033 ± 0.0005 Å
• α: 90°
• β: 113.302 ± 0.0012°
• γ: 90°
• Cell volume: 1588.61 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No