Crystallography Open Database

Information card for entry 4329886

Preview

Coordinates	4329886.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3
Formula	C118 H94 Br2 Fe2 N4
Calculated formula	C118 H94 Br2 Fe2 N4
SMILES	[Fe]12(N(C(=CC(=[N]2c2c(cc(cc2c2ccccc2)c2ccccc2)c2ccccc2)C)C)c2c(cc(cc2c2ccccc2)c2ccccc2)c2ccccc2)[Br][Fe]2([Br]1)[N](=C(C)C=C(N2c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)C)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
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	13.4047 ± 0.0019 Å
b	15.512 ± 0.002 Å
c	23.28 ± 0.003 Å
α	94.763 ± 0.003°
β	98.136 ± 0.003°
γ	110.55 ± 0.002°
Cell volume	4440.8 ± 1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1193
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4329886.cif
79128	2013-04-04	cif/ Adding structures of 4329886 via cif-deposit CGI script.	4329886.cif