Crystallography Open Database

Information card for entry 4134569

Preview

Coordinates	4134569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H100 B4 F16 Fe4 N20 O5
Calculated formula	C86 H100 B4 F16 Fe4 N20 O5
Title of publication	Functional Models for the Mono- and Di-nitrosyl Intermediates of FNORs: Semireduction versus Superreduction of NO.
Authors of publication	Jana, Manish; White, Corey J.; Pal, Nabhendu; Demeshko, Serhiy; Kupper, Claudia; Meyer, Franc; Lehnert, Nicolai; Majumdar, Amit
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	18.424 ± 0.006 Å
b	18.6 ± 0.006 Å
c	21.629 ± 0.006 Å
α	113.567 ± 0.007°
β	90.687 ± 0.008°
γ	116.641 ± 0.008°
Cell volume	5905 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.2657
Residual factor for significantly intense reflections	0.1606
Weighted residual factors for significantly intense reflections	0.409
Weighted residual factors for all reflections included in the refinement	0.475
Goodness-of-fit parameter for all reflections included in the refinement	1.317
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
249791 (current)	2020-03-28	cif/ Adding structures of 4134566, 4134567, 4134568, 4134569 via cif-deposit CGI script.	4134569.cif