Crystallography Open Database

Information card for entry 4078473

Preview

Coordinates	4078473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H60 Fe N2 Si2
Calculated formula	C35 H60 Fe N2 Si2
SMILES	C1(=[Fe](C[Si](C)(C)C)C[Si](C)(C)C)N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
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	10.8657 ± 0.0005 Å
b	19.6748 ± 0.001 Å
c	18.3887 ± 0.0007 Å
α	90°
β	102.853 ± 0.002°
γ	90°
Cell volume	3832.6 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4078473.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078473.cif
62395	2012-07-07	cif/ Adding structures of 4078471, 4078472, 4078473, 4078474, 4078475 via cif-deposit CGI script.	4078473.cif