Crystallography Open Database

Information card for entry 4125390

Preview

Coordinates	4125390.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FePrPrAmideData3
Chemical name	'FePrPrAmideData3'
Formula	C23 H47 Fe N4 O2 S2
Calculated formula	C23 H47 Fe N4 O2 S2
Title of publication	Metal-Assisted Oxo Atom Addition to an Fe(III) Thiolate.
Authors of publication	Villar-Acevedo, Gloria; Lugo-Mas, Priscilla; Blakely, Maike N.; Rees, Julian A.; Ganas, Abbie S.; Hanada, Erin M.; Kaminsky, Werner; Kovacs, Julie A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	1
Pages of publication	119 - 129
a	17.958 ± 0.0003 Å
b	8.561 ± 0.0006 Å
c	18.156 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2791.3 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
193471 (current)	2017-03-04	cif/ Updating files of 4125390 Original log message: Adding full bibliography for 4125390.cif.	4125390.cif
189619	2017-01-01	cif/ Adding structures of 4125390 via cif-deposit CGI script.	4125390.cif