Crystallography Open Database

Information card for entry 4349130

Preview

Coordinates	4349130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H71 B Fe N7 O3 P S
Calculated formula	C77 H71 B Fe N7 O3 P S
Title of publication	Synthesis, X-ray Structures, Electronic Properties, and O<sub>2</sub>/NO Reactivities of Thiol Dioxygenase Active-Site Models.
Authors of publication	Fischer, Anne A.; Stracey, Nuru; Lindeman, Sergey V.; Brunold, Thomas C.; Fiedler, Adam T.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	22
Pages of publication	11839 - 11853
a	13.759 ± 0.0004 Å
b	15.7112 ± 0.0004 Å
c	16.5846 ± 0.0005 Å
α	101.548 ± 0.002°
β	105.06 ± 0.002°
γ	102.362 ± 0.002°
Cell volume	3254.96 ± 0.17 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
233612 (current)	2019-11-23	cif/ Adding structures of 4349130, 4349131 via cif-deposit CGI script.	4349130.cif