Crystallography Open Database

Information card for entry 7117897

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Structure parameters

Formula	C30 H40 N2 O3
Calculated formula	C30 H40 N2 O3
SMILES	c1c(cccc1c1ccccc1N(C(C)(C)C)O)c1ccccc1N(C(C)(C)C)O.O1CCCC1
Title of publication	Bidentate nitroxide ligands stable toward oxidative redox cycling and their complexes with cerium and lanthanum.
Authors of publication	Kim, Jee Eon; Carroll, Patrick J.; Schelter, Eric J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	81
Pages of publication	15047 - 15050
a	10.0002 ± 0.0004 Å
b	9.8745 ± 0.0004 Å
c	27.4051 ± 0.001 Å
α	90°
β	96.384 ± 0.002°
γ	90°
Cell volume	2689.39 ± 0.18 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0568
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117897.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117897.cif
160614	2015-10-07	cif/ Adding structures of 7117896, 7117897 via cif-deposit CGI script.	7117897.cif