Crystallography Open Database

Information card for entry 4514928

Preview

Coordinates	4514928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H168 Fe8 O48
Calculated formula	C120 H168 Fe8 O48
Title of publication	Characterization of Reactive Organometallic Species via MicroED.
Authors of publication	Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.
Journal of publication	ACS central science
Year of publication	2019
Journal volume	5
Journal issue	9
Pages of publication	1507 - 1513
a	15.52 ± 0.003 Å
b	13.41 ± 0.003 Å
c	16.49 ± 0.003 Å
α	90 ± 0.03°
β	90 ± 0.03°
γ	90 ± 0.03°
Cell volume	3432 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2014
Residual factor for significantly intense reflections	0.1607
Weighted residual factors for significantly intense reflections	0.3583
Weighted residual factors for all reflections included in the refinement	0.3941
Goodness-of-fit parameter for all reflections included in the refinement	1.826
Diffraction radiation wavelength	0.01969 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220090 (current)	2019-10-28	cif/ Adding structures of 4514928 via cif-deposit CGI script.	4514928.cif