Crystallography Open Database

Information card for entry 1506831

Preview

Coordinates	1506831.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Amino-1-[3-(1-oxyl-3-oxido-4,4,5,5-tetramethyl- imidazolidin-2-yl)-benzyl]-1H-pyrimidin-2-one
Formula	C18 H22 N5 O3
Calculated formula	C18 H22 N5 O3
SMILES	O=[N]1C(=N(=O)C(C1(C)C)(C)C)c1cccc(c1)Cn1c(=O)nc(N)cc1
Title of publication	Cytosine-Substituted Nitronylnitroxide Radical: A Key Component for Bio-Inspired Molecule-Based Magnetics
Authors of publication	Shiomi, Daisuke; Nozaki, Mikito; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2004
Journal volume	108
Journal issue	43
Pages of publication	16606
a	6.978 ± 0.0001 Å
b	14.5287 ± 0.001 Å
c	20.0342 ± 0.0011 Å
α	78.023 ± 0.008°
β	75.2 ± 0.02°
γ	78 ± 0.02°
Cell volume	1895 ± 0.3 Å³
Cell temperature	193.1 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	0.121
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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