Crystallography Open Database

Information card for entry 4117679

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Coordinates	4117679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H60 N2 O16 S6
Calculated formula	C35 H60 N2 O16 S6
Title of publication	Dynamic Nuclear Polarization with a Water-Soluble Rigid Biradical
Authors of publication	Matthew K. Kiesewetter; Björn Corzilius; Albert A. Smith; Robert G. Griffin; Timothy M. Swager
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4537 - 4540
a	31.8437 ± 0.0006 Å
b	6.5733 ± 0.0001 Å
c	25.9326 ± 0.0005 Å
α	90°
β	126.952 ± 0.001°
γ	90°
Cell volume	4337.86 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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