Crystallography Open Database

Information card for entry 7705786

Preview

Coordinates	7705786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H53 B Cl Fe N6 S
Calculated formula	C47 H53 B Cl Fe N6 S
Title of publication	Nonheme iron-thiolate complexes as structural models of sulfoxide synthase active sites.
Authors of publication	Ekanayake, Danushka M.; Fischer, Anne A.; Elwood, Maya E.; Guzek, Alexandra M.; Lindeman, Sergey V.; Popescu, Codrina V.; Fiedler, Adam T.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	48
Pages of publication	17745 - 17757
a	10.5475 ± 0.0002 Å
b	14.188 ± 0.0003 Å
c	14.5112 ± 0.0004 Å
α	78.014 ± 0.002°
β	89.101 ± 0.002°
γ	86.0173 ± 0.0019°
Cell volume	2119.1 ± 0.09 Å³
Cell temperature	100.05 ± 0.1 K
Ambient diffraction temperature	100.05 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
260758 (current)	2021-01-07	cif/ Updating files of 7705784, 7705785, 7705786, 7705787 Original log message: Adding full bibliography for 7705784--7705787.cif.	7705786.cif
259398	2020-12-01	cif/ Adding structures of 7705784, 7705785, 7705786, 7705787 via cif-deposit CGI script.	7705786.cif