Crystallography Open Database

Information card for entry 4308448

Preview

Coordinates	4308448.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	03267
Formula	C56 H45 B Cl4 Fe N6 O3
Calculated formula	C56 H45 B Cl4 Fe N6 O3
Title of publication	Iron Coordination Chemistry of Phenylpyruvate: An Unexpected κ3-Bridging Mode That Leads to Oxidative Cleavage of the C2-C3 Bond
Authors of publication	Tapan K. Paine; Hui Zheng; Lawrence Que
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	474 - 476
a	10.056 ± 0.003 Å
b	37.072 ± 0.009 Å
c	13.409 ± 0.003 Å
α	90°
β	90.223 ± 0.004°
γ	90°
Cell volume	4999 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179122 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/84.	4308448.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4308448.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308448.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308448.cif