Crystallography Open Database

Information card for entry 1506370

Preview

Coordinates	1506370.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-imidazolidin-2-yl)-benzoic acid 2,4-bis-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-imidazolidin-2-yl) -phenyl ester
Formula	C37 H49 N6 O9
Calculated formula	C37 H25 N6 O9
SMILES	O=N1=C([N](=O)C(C1(C)C)(C)C)c1cc(c(OC(=O)c2cc(ccc2)C2=N(=O)C(C([N]2=O)(C)C)(C)C)cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C.O=C(C)C
Title of publication	Exchange interaction in covalently bonded biradical-monoradical composite molecules.
Authors of publication	Maekawa, Kensuke; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji
Journal of publication	The journal of physical chemistry. B
Year of publication	2005
Journal volume	109
Journal issue	8
Pages of publication	3303 - 3309
a	14.77 ± 0.007 Å
b	20.689 ± 0.009 Å
c	12.699 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3881 ± 3 Å³
Cell temperature	233.1 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506370.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506370.cif
50259	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506370 via cif-deposit CGI script.	1506370.cif