Information card for entry 2103290

Structure parameters

• Chemical name: 2-Amino-4,6-bis(pyrrolidino)-5-nitrosopyrimidine hydrate
• Formula: C12 H19.1 N6 O1.55
• Calculated formula: C12 H19.102 N5.9995 O1.5505
• SMILES: O=Nc1c(nc(nc1N1CCCC1)N)N1CCCC1.O
• Title of publication: Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures
• Authors of publication: Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: 300 - 315
• a: 18.4687 ± 0.0008 Å
• b: 8.1067 ± 0.0003 Å
• c: 19.188 ± 0.0006 Å
• α: 90°
• β: 110.58 ± 0.002°
• γ: 90°
• Cell volume: 2689.49 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes