Information card for entry 7202943

Structure parameters

• Common name: 4-Amino-1-(3,5-bis-(1-oxyl-3-oxido-4,4,5,5-tetramethyl- imidazolidin-2-yl)-benzyl)-1H-pyrimidin-2-one 2-amino-9-butyl-1,9- dihydro-purin-6-one
• Formula: C36 H52 N12 O7
• Calculated formula: C36 H51 N12 O7
• SMILES: O=[N]1C(=N(=O)C(C1(C)C)(C)C)c1cc(cc(c1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)Cn1c(=O)nc(N)cc1.O=c1[nH]c(N)nc2n(cnc12)CCCC.OCC
• Title of publication: Cytosine‒guanine base pairing in a hydrogen-bonded complex of stable open-shell molecules with S = 1 spins
• Authors of publication: Tanaka, Hiroyuki; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 767
• a: 7.596 ± 0.006 Å
• b: 12.988 ± 0.011 Å
• c: 20.897 ± 0.017 Å
• α: 100.891 ± 0.011°
• β: 95.406 ± 0.01°
• γ: 95.522 ± 0.01°
• Cell volume: 2002 ± 3 ų
• Cell temperature: 143.1 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: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.2666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No