Crystallography Open Database

Information card for entry 4109328

Preview

Coordinates	4109328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H55 Cl3 Fe N13 O13
Calculated formula	C29.216 H53.04 Cl3 Fe N13 O12.804
Title of publication	Large Ground-State Entropy Changes for Hydrogen Atom Transfer Reactions of Iron Complexes
Authors of publication	Elizabeth A. Mader; Ernest R. Davidson; James M. Mayer
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5153 - 5166
a	9.906 ± 0.003 Å
b	21.996 ± 0.007 Å
c	19.615 ± 0.006 Å
α	90°
β	104.005 ± 0.004°
γ	90°
Cell volume	4147 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0814
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
178839 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93.	4109328.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109328.cif
58094	2012-05-25	cif/ Adding structures of 4109328 via cif-deposit CGI script.	4109328.cif