Crystallography Open Database

Information card for entry 2236485

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Structure parameters

Chemical name	Bis[4,4,5,5-tetramethyl-2-(pyridin-2-yl-κ^2^<i>N</i>)imidazoline-1-oxyl 3-oxide-κ<i>O</i>]tris(nitrato-κ^2^<i>O</i>,<i>O</i>')terbium(III)
Formula	C24 H32 N9 O13 Tb
Calculated formula	C24 H32 N9 O13 Tb
SMILES	[Tb]12345([n]6c(C7[N](C(C(C)(C)N=7=[O]1)(C)C)=O)cccc6)([n]1c(C6[N](C(C(C)(C)N=6=[O]5)(C)C)=O)cccc1)([O]=N(=O)O2)([O]=N(=O)O3)[O]=N(=O)O4
Title of publication	Bis[4,4,5,5-tetramethyl-2-(pyridin-2-yl-κ^2^<i>N</i>)imidazoline-1-oxyl 3-oxide-κ<i>O</i>]tris(nitrato-κ^2^<i>O</i>,<i>O</i>')terbium(III)
Authors of publication	Li, Dong-jiao
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	11
Pages of publication	m1341
a	12.292 ± 0.003 Å
b	11.114 ± 0.002 Å
c	23.264 ± 0.005 Å
α	90°
β	98.37 ± 0.03°
γ	90°
Cell volume	3144.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2236485.cif 2236485.hkl
181286	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/64.	2236485.cif 2236485.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2236485.cif 2236485.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236485.cif 2236485.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2236485.cif 2236485.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236485.cif 2236485.hkl
70061	2012-12-21	cif/ Adding structures of 2236485 via cif-deposit CGI script.	2236485.cif