Crystallography Open Database

Information card for entry 4125473

Preview

Coordinates	4125473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H52 O P2 S4 V
Calculated formula	C54 H52 O P2 S4 V
SMILES	[V]12(SCCCS2)(SCCCS1)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthetic Approach To Determine the Effect of Nuclear Spin Distance on Electronic Spin Decoherence.
Authors of publication	Graham, Michael J.; Yu, Chung-Jui; Krzyaniak, Matthew D.; Wasielewski, Michael R.; Freedman, Danna E.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	8
Pages of publication	3196 - 3201
a	11.0523 ± 0.0006 Å
b	15.3821 ± 0.0009 Å
c	27.7478 ± 0.0016 Å
α	90°
β	91.969 ± 0.003°
γ	90°
Cell volume	4714.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
193478 (current)	2017-03-04	cif/ Updating files of 4125472, 4125473, 4125474 Original log message: Adding full bibliography for 4125472--4125474.cif.	4125473.cif
192541	2017-03-01	cif/ Adding structures of 4125473 via cif-deposit CGI script.	4125473.cif