Crystallography Open Database

Information card for entry 2003061

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Structure parameters

Common name	3,5-diCl-TEMPO
Chemical name	4-(3,5-dichlorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl
Formula	C16 H21 Cl2 N2 O
Calculated formula	C16 H21 Cl2 N2 O
SMILES	Clc1cc(/C=N/C2CC([N](=O)C(C2)(C)C)(C)C)cc(Cl)c1
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	14.035 ± 0.003 Å
b	22.964 ± 0.003 Å
c	10.71 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3451.8 ± 1.1 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1287
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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