Crystallography Open Database

Information card for entry 4113387

Preview

Coordinates	4113387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H69 B Fe P4
Calculated formula	C71 H69 B Fe P4
Title of publication	A Low-Spin d5 Iron Imide: Nitrene Capture by Low-Coordinate Iron(I) Provides the 4-Coordinate Fe(III) Complex [PhB(CH2PPh2)3]Fe\τbN-p-tolyl
Authors of publication	Steven D. Brown; Theodore A. Betley; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	322 - 323
a	20.2596 ± 0.0006 Å
b	17.7356 ± 0.0006 Å
c	33.4617 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	12023.3 ± 0.7 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1078
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	3.208
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4113387.cif
178904	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 4/11/33.	4113387.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113387.cif
66619	2012-09-12	cif/ Adding structures of 4113387 via cif-deposit CGI script.	4113387.cif