Crystallography Open Database

Information card for entry 4329885

Preview

Coordinates	4329885.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1
Formula	C53 H42 N2
Calculated formula	C53 H42 N2
Title of publication	Ligand Effects on Hydrogen Atom Transfer from Hydrocarbons to Three-Coordinate Iron Imides
Authors of publication	Ryan E. Cowley; Patrick L. Holland
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8352 - 8361
a	10.6313 ± 0.0011 Å
b	19.8 ± 0.002 Å
c	19.415 ± 0.002 Å
α	90°
β	104.846 ± 0.002°
γ	90°
Cell volume	3950.4 ± 0.7 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179401 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/98.	4329885.cif
79127	2013-04-04	cif/ Adding structures of 4329885 via cif-deposit CGI script.	4329885.cif