Crystallography Open Database

Information card for entry 4080859

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Structure parameters

Formula	C38 H58 B Fe P3
Calculated formula	C38 H58 B Fe P3
SMILES	[Fe]1234([P](c5c(cccc5)[B]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)(C(C)C)C(C)C)[CH2]=[CH2]4
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	11.7652 ± 0.0005 Å
b	18.1293 ± 0.0008 Å
c	18.8179 ± 0.0008 Å
α	112.296 ± 0.002°
β	90.625 ± 0.002°
γ	105.264 ± 0.002°
Cell volume	3555 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4080859.cif
178697	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.	4080859.cif
87305	2013-07-14	cif/ Adding structures of 4080855, 4080856, 4080857, 4080858, 4080859, 4080860, 4080861, 4080862 via cif-deposit CGI script.	4080859.cif