Crystallography Open Database

Information card for entry 4068418

Preview

Coordinates	4068418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 Fe N O P2
Calculated formula	C21 H31 Fe N O P2
SMILES	C[Fe]1(C#[O])(c2ccccc2C=[N]1c1ccccc1)([P](C)(C)C)[P](C)(C)C
Title of publication	C−H Activation of Imines by Trimethylphosphine-Supported Iron Complexes and Their Reactivities
Authors of publication	Camadanli, Sebnem; Beck, Robert; Flörke, Ulrich; Klein, Hans-Friedrich
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	7
Pages of publication	2300
a	13.037 ± 0.002 Å
b	10.774 ± 0.003 Å
c	16.757 ± 0.003 Å
α	90°
β	111.648 ± 0.013°
γ	90°
Cell volume	2187.7 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0523
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
178574 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/84.	4068418.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068418.cif
39754	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068411, 4068412, 4068413, 4068414, 4068415, 4068416, 4068417, 4068418 via cif-deposit CGI script.	4068418.cif