Crystallography Open Database

Information card for entry 4112423

Preview

Coordinates	4112423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H48 B Fe P3
Calculated formula	C51 H48 B Fe P3
SMILES	[Fe]123456([P](c7ccccc7)(c7ccccc7)C[B](c7ccccc7)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)[CH]1=[CH]5C[CH]3=[CH]4C61
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	13.8476 ± 0.0009 Å
b	14.5772 ± 0.0009 Å
c	20.3589 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4109.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
178895 (current)	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.	4112423.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112423.cif
64812	2012-08-24	cif/ Adding structures of 4112423 via cif-deposit CGI script.	4112423.cif