Crystallography Open Database

Information card for entry 4131827

Preview

Coordinates	4131827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H39 F3 N6 O8 S Zn2
Calculated formula	C38 H39 F3 N6 O8 S Zn2
SMILES	S(=O)(=O)([O-])C(F)(F)F.[Zn]12345[O]=C(O[Zn]678([O]=C(O1)C)[O]2c1c(C[N]5(Cc2[n]3cccc2)Cc2[n]4cccc2)cc(cc1C[N]6(Cc1[n]7cccc1)Cc1[n]8cccc1)C)C
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	10.0025 ± 0.0003 Å
b	12.9467 ± 0.0003 Å
c	16.8634 ± 0.0003 Å
α	80.333 ± 0.002°
β	76.467 ± 0.002°
γ	84.106 ± 0.002°
Cell volume	2088.44 ± 0.09 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	0.038
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
241962 (current)	2019-11-25	cif/ Adding structures of 4131827 via cif-deposit CGI script.	4131827.cif