Crystallography Open Database

Information card for entry 4125472

Preview

Coordinates	4125472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69.97 H60 O2 P2 S16 V
Calculated formula	C70 H60 O2 P2 S16 V
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	12.86 ± 0.0007 Å
b	13.2615 ± 0.0007 Å
c	22.4444 ± 0.0012 Å
α	92.528 ± 0.003°
β	94.167 ± 0.003°
γ	108.759 ± 0.003°
Cell volume	3605.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.96 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
193478 (current)	2017-03-04	cif/ Updating files of 4125472, 4125473, 4125474 Original log message: Adding full bibliography for 4125472--4125474.cif.	4125472.cif
192540	2017-03-01	cif/ Adding structures of 4125472 via cif-deposit CGI script.	4125472.cif