Crystallography Open Database

Information card for entry 4506588

Preview

Coordinates	4506588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H29 Fe N9
Calculated formula	C29 H29 Fe N9
SMILES	C1=CN2c3cccc4[n]3[Fe](=C3N4C=CN3c3c(cc(cc3C)C)C)(=C2N1c1c(cc(cc1C)C)C)([N]#N)[N]#N
Title of publication	High-Activity Iron Catalysts for the Hydrogenation of Hindered, Unfunctionalized Alkenes
Authors of publication	Yu, Renyuan Pony; Darmon, Jonathan M.; Hoyt, Jordan M.; Margulieux, Grant W.; Turner, Zoë R.; Chirik, Paul J.
Journal of publication	ACS Catalysis
Year of publication	2012
Journal volume	2
Journal issue	8
Pages of publication	1760
a	15.7139 ± 0.0007 Å
b	10.318 ± 0.0005 Å
c	17.0218 ± 0.0008 Å
α	90°
β	98.758 ± 0.001°
γ	90°
Cell volume	2727.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	0.836
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
179601 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65.	4506588.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506588.cif
66241	2012-09-09	cif/ Adding structures of 4506587, 4506588 via cif-deposit CGI script.	4506588.cif