Crystallography Open Database

Information card for entry 4131828

Preview

Coordinates	4131828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H51 F3 Fe2 N6 O9 S
Calculated formula	C44 H51 F3 Fe2 N6 O9 S
Title of publication	The Semireduced Mechanism for Nitric Oxide Reduction by Non-Heme Diiron Complexes: Modeling Flavodiiron Nitric Oxide Reductases.
Authors of publication	White, Corey J.; Speelman, Amy L.; Kupper, Claudia; Demeshko, Serhiy; Meyer, Franc; Shanahan, James P.; Alp, E. Ercan; Hu, Michael; Zhao, Jiyong; Lehnert, Nicolai
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	7
Pages of publication	2562 - 2574
a	9.95848 ± 0.0002 Å
b	13.0629 ± 0.0002 Å
c	18.7207 ± 0.0003 Å
α	97.0851 ± 0.0015°
β	97.0567 ± 0.0015°
γ	95.8092 ± 0.0016°
Cell volume	2381.61 ± 0.07 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 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	0.0544
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
241963 (current)	2019-11-25	cif/ Adding structures of 4131828 via cif-deposit CGI script.	4131828.cif