Crystallography Open Database

Information card for entry 4123022

Preview

Coordinates	4123022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H61 F3 N8 O6 S Zn
Calculated formula	C41 H61 F3 N8 O6 S Zn
Title of publication	Facile Nitrite Reduction in a Non-heme Iron System: Formation of an Iron(III)-Oxo.
Authors of publication	Matson, Ellen M.; Park, Yun Ji; Fout, Alison R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141203122255000
a	14.4321 ± 0.0004 Å
b	23.909 ± 0.0006 Å
c	25.8489 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	8919.3 ± 0.4 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179032 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123022.cif
128271	2014-12-06	cif/ Adding structures of 4123021, 4123022 via cif-deposit CGI script.	4123022.cif