Crystallography Open Database

Information card for entry 7111471

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Coordinates	7111471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H33 N2 O3
Calculated formula	C21 H33 N2 O3
SMILES	Oc1c(cc(cc1C(C)(C)C)C1=N(=O)C(C([N]1=O)(C)C)(C)C)C(C)(C)C
Title of publication	Crystallography and magnetism of radicals with hindered hydroxyl groups: 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl and 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-1-oxyl
Authors of publication	Taylor, Patrick; Lahti, Paul M.
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	23
Pages of publication	2686 - 2688
a	17.3092 ± 0.0002 Å
b	30.9285 ± 0.0003 Å
c	12.1652 ± 0.0001 Å
α	90°
β	90.8163 ± 0.0005°
γ	90°
Cell volume	6511.95 ± 0.11 Å³
Cell temperature	298 K
Number of distinct elements	4
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	0.1279
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2039
Weighted residual factors for all reflections included in the refinement	0.2281
Goodness-of-fit parameter for all reflections included in the refinement	1.358
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111471.cif
96527	2014-01-29	cif/ Adding structures of 7111471, 7111472 via cif-deposit CGI script.	7111471.cif