Crystallography Open Database

Information card for entry 4106505

Preview

Coordinates	4106505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 Cl2 Fe N6 O8
Calculated formula	C30 H34 Cl2 Fe N6 O8
Title of publication	Ligand Topology Effect on the Reactivity of a Mononuclear Nonheme Iron(IV)-Oxo Complex in Oxygenation Reactions
Authors of publication	Seungwoo Hong; Yong-Min Lee; Kyung-Bin Cho; Karuppasamy Sundaravel; Jaeheung Cho; Myoung Jin Kim; Woonsup Shin; Wonwoo Nam
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	11876 - 11879
a	16.26 ± 0.003 Å
b	14.869 ± 0.003 Å
c	13.469 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3256.4 ± 1.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	0.814
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
178811 (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 4/10/65.	4106505.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106505.cif
53307	2012-04-19	cif/ Adding structures of 4106505 via cif-deposit CGI script.	4106505.cif