Crystallography Open Database

Information card for entry 4080860

Preview

Coordinates	4080860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H61 B Fe P3
Calculated formula	C45 H61 B Fe P3
SMILES	[Fe]123([P](c4c(cccc4)[B]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)C#Cc1ccc(cc1)C
Title of publication	Heterolytic H2Cleavage and Catalytic Hydrogenation by an Iron Metallaboratrane
Authors of publication	Fong, Henry; Moret, Marc-Etienne; Lee, Yunho; Peters, Jonas C.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	10
Pages of publication	3053
a	25.3343 ± 0.0011 Å
b	15.1553 ± 0.0006 Å
c	23.4782 ± 0.001 Å
α	90°
β	113.176 ± 0.002°
γ	90°
Cell volume	8287 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1171
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1565
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178697 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/08.	4080860.cif
87305	2013-07-14	cif/ Adding structures of 4080855, 4080856, 4080857, 4080858, 4080859, 4080860, 4080861, 4080862 via cif-deposit CGI script.	4080860.cif