Crystallography Open Database

Information card for entry 4078475

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Structure parameters

Formula	C31 H49 Cl Fe N2 Si
Calculated formula	C31 H49 Cl Fe N2 Si
SMILES	C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe](C[Si](C)(C)C)Cl
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	9.8227 ± 0.0013 Å
b	10.4789 ± 0.0014 Å
c	16.399 ± 0.002 Å
α	88.031 ± 0.002°
β	88.594 ± 0.003°
γ	76.928 ± 0.002°
Cell volume	1643 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1206
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.198
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4078475.cif
178673	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.	4078475.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078475.cif
62395	2012-07-07	cif/ Adding structures of 4078471, 4078472, 4078473, 4078474, 4078475 via cif-deposit CGI script.	4078475.cif