Crystallography Open Database

Information card for entry 2003059

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Structure parameters

Common name	I-TEMPO(b)
Chemical name	4-(4-iodophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl
Formula	C16 H22 I N2 O
Calculated formula	C16 H22 I N2 O
SMILES	Ic1ccc(/C=N/C2CC([N](=O)C(C2)(C)C)(C)C)cc1
Title of publication	TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds
Authors of publication	Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi
Journal of publication	Acta Crystallographica, Section B: Structural Science
Year of publication	1999
Journal volume	55
Journal issue	2
Pages of publication	231 - 245
a	10.98 ± 0.004 Å
b	38.914 ± 0.004 Å
c	8.358 ± 0.004 Å
α	90°
β	103.88 ± 0.03°
γ	90°
Cell volume	3467 ± 2 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
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	0.0766
Residual factor for significantly intense reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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