Crystallography Open Database

Information card for entry 4065092

Preview

Coordinates	4065092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H41 Fe O3 P3
Calculated formula	C22 H41 Fe O3 P3
SMILES	[FeH]12([P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)([P](C)(C)C)C#[O]
Title of publication	Iron Hydride Complexes Bearing Phosphinite-Based Pincer Ligands: Synthesis, Reactivity, and Catalytic Application in Hydrosilylation Reactions
Authors of publication	Bhattacharya, Papri; Krause, Jeanette A.; Guan, Hairong
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	17
Pages of publication	4720
a	10.6189 ± 0.0001 Å
b	14.7715 ± 0.0002 Å
c	15.9611 ± 0.0002 Å
α	90°
β	91.729 ± 0.001°
γ	90°
Cell volume	2502.47 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178503 (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 4/06/50.	4065092.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065092.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065092.cif
33154	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4065091, 4065092, 4065093 via cif-deposit CGI script.	4065092.cif