Crystallography Open Database

Information card for entry 4026962

Preview

Coordinates	4026962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H52 N2 O12 S4
Calculated formula	C29 H52 N2 O12 S4
SMILES	S1(=O)(=O)CC2(CS(=O)(=O)C31CC([N](=O)C(C)(C)C3)(C)C)CS(=O)(=O)C1(S(=O)(=O)C2)CC([N](=O)C(C)(C)C1)(C)C.O=C(C)C.O=C(C)C
Title of publication	Rigid Orthogonal Bis-TEMPO Biradicals with Improved Solubility for Dynamic Nuclear Polarization
Authors of publication	Eric L. Dane; Björn Corzilius; Egon Rizzato; Pierre Stocker; Thorsten Maly; Albert A. Smith; Robert G. Griffin; Olivier Ouari; Paul Tordo; Timothy M. Swager
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1789 - 1797
a	15.3179 ± 0.0004 Å
b	11.0106 ± 0.0002 Å
c	21.8847 ± 0.0004 Å
α	90°
β	104.525 ± 0.001°
γ	90°
Cell volume	3573.09 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0331
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026962.cif
81027	2013-04-13	cif/ Adding structures of 4026962 via cif-deposit CGI script.	4026962.cif