Crystallography Open Database

Information card for entry 4026964

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Structure parameters

Formula	C27 H58 N2 O12 S4
Calculated formula	C27 H58 N2 O12 S4
SMILES	C12(CS(=O)(=O)C3(CC(C)(C)NC(C)(C)C3)S(=O)(=O)C2)CS(=O)(=O)C2(CC(C)(C)NC(C)(C)C2)S(=O)(=O)C1.OC.OC.OC.OC
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	15.4577 ± 0.0015 Å
b	17.4225 ± 0.0017 Å
c	13.5101 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3638.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026964.cif
178448	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.	4026964.cif
81029	2013-04-13	cif/ Adding structures of 4026964 via cif-deposit CGI script.	4026964.cif