Information card for entry 7101563

Structure parameters

• Common name: 5-Methyl-1-(4-(1-oxyl-3-oxido-4,4,5,5-tetramethyl- imidazolidin-2-yl)-benzyl)-1H-pyrimidine-2,4-dione, compd. with, 9-(4- (1-oxyl-3-oxido-4,4,5,5-tetramethyl-imidazolidin-2-yl)-benzyl)-9H-purin- 6-ylamine
• Formula: C38 H45 N11 O6
• Calculated formula: C38 H45 N11 O6
• SMILES: O=N1=C([N](=O)C(C1(C)C)(C)C)c1ccc(cc1)Cn1c2ncnc(N)c2nc1.O=N1=C([N](=O)C(C1(C)C)(C)C)c1ccc(cc1)CN1C=C(C(=O)NC1=O)C
• Title of publication: Watson-Crick Pairing of Nucleobases Functionalized with Open-Shell Molecular Entities in Crystalline Solids
• Authors of publication: Tomoaki Ise; Daisuke Shiomi; Kazunobu Sato; Takeji Takui
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 46
• a: 11.9492 ± 0.0012 Å
• b: 12.8495 ± 0.001 Å
• c: 14.8214 ± 0.0019 Å
• α: 69.338 ± 0.015°
• β: 77.564 ± 0.017°
• γ: 61.719 ± 0.013°
• Cell volume: 1872 ± 0.3 ų
• Cell temperature: 128.1 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 significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No