Crystallography Open Database

Information card for entry 4078474

Preview

Coordinates	4078474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H50 Fe N2
Calculated formula	C41 H50 Fe N2
SMILES	C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe](Cc1ccccc1)Cc1ccccc1
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	12.9187 ± 0.0009 Å
b	20.3203 ± 0.0015 Å
c	17.675 ± 0.001 Å
α	90°
β	128.676 ± 0.003°
γ	90°
Cell volume	3622.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1337
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178673 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/84.	4078474.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078474.cif
62395	2012-07-07	cif/ Adding structures of 4078471, 4078472, 4078473, 4078474, 4078475 via cif-deposit CGI script.	4078474.cif