Crystallography Open Database

Information card for entry 4078472

Preview

Coordinates	4078472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H87 Cl3 Fe N4 O
Calculated formula	C58 H87 Cl3 Fe N4 O
SMILES	C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe](Cl)(Cl)Cl.C1=[N+](CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCOCC
Title of publication	Three-Coordinate Iron(II) N-Heterocyclic Carbene Alkyl Complexes
Authors of publication	Danopoulos, Andreas A.; Braunstein, Pierre; Wesolek, Marcel; Monakhov, Kirill Yu.; Rabu, Pierre; Robert, Vincent
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	11
Pages of publication	4102
a	18.71 ± 0.0011 Å
b	15.2061 ± 0.0009 Å
c	26.7567 ± 0.0013 Å
α	90°
β	129.027 ± 0.003°
γ	90°
Cell volume	5913.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1333
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4078472.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078472.cif
62395	2012-07-07	cif/ Adding structures of 4078471, 4078472, 4078473, 4078474, 4078475 via cif-deposit CGI script.	4078472.cif