Crystallography Open Database

Information card for entry 4026963

Preview

Coordinates	4026963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H40 N2 O2 S4
Calculated formula	C23 H40 N2 O2 S4
SMILES	C12(CSC3(CC(C)(C)[N](C(C3)(C)C)=O)SC1)CSC1(CC(C)(C)[N](C(C1)(C)C)=O)SC2
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	11.5578 ± 0.0003 Å
b	17.3536 ± 0.0004 Å
c	13.7567 ± 0.0004 Å
α	90°
β	104.737 ± 0.001°
γ	90°
Cell volume	2668.41 ± 0.12 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1283
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.2069
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4026963.cif
81028	2013-04-13	cif/ Adding structures of 4026963 via cif-deposit CGI script.	4026963.cif