Crystallography Open Database

Information card for entry 4112424

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Structure parameters

Formula	C52 H49 B Fe N P3
Calculated formula	C52 H49 B Fe N P3
SMILES	[Fe]12(Nc3ccc(cc3)C)[P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Hydrogenolysis of [PhBP3]Fe\τbN-p-tolyl: Probing the Reactivity of an Iron Imide with H2
Authors of publication	Steven D. Brown; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	4538 - 4539
a	10.0087 ± 0.0009 Å
b	14.834 ± 0.0013 Å
c	15.285 ± 0.0013 Å
α	80.11 ± 0.002°
β	77.925 ± 0.002°
γ	87.176 ± 0.002°
Cell volume	2186 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0776
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.956
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4112424.cif
178895	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/24.	4112424.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112424.cif
64813	2012-08-24	cif/ Adding structures of 4112424 via cif-deposit CGI script.	4112424.cif