Crystallography Open Database

Information card for entry 4134568

Preview

Coordinates	4134568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H142 B4 F16 Fe4 N26 O10
Calculated formula	C104 H142 B4 F16 Fe4 N26 O10
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	29.597 ± 0.003 Å
b	14.1253 ± 0.0012 Å
c	29.688 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	12412 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4134568.cif