Crystallography Open Database

Information card for entry 7705784

Preview

Coordinates	7705784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 F3 Fe N5 O3 S2
Calculated formula	C26 H28 F3 Fe N5 O3 S2
SMILES	[Fe]123(Sc4c(cc(cc4C)C)C)[N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3c[nH]c1.S(=O)(=O)([O-])C(F)(F)F
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	9.0531 ± 0.0004 Å
b	12.0362 ± 0.0005 Å
c	13.5471 ± 0.0006 Å
α	75.96 ± 0.004°
β	80.757 ± 0.004°
γ	78.901 ± 0.003°
Cell volume	1395.18 ± 0.11 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 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	0.0507
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7705784.cif
259398	2020-12-01	cif/ Adding structures of 7705784, 7705785, 7705786, 7705787 via cif-deposit CGI script.	7705784.cif