Crystallography Open Database

Information card for entry 4101750

Preview

Coordinates	4101750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H112 Cl4 Fe4 N24 O24
Calculated formula	C102 H96 Cl4 Fe4 N24 O24
Title of publication	Regioselective arene hydroxylation mediated by a (mu-peroxo)diiron(III) complex: a functional model for toluene monooxygenase.
Authors of publication	Yamashita, Mai; Furutachi, Hideki; Tosha, Takehiko; Fujinami, Shuhei; Saito, Wataru; Maeda, Yonezo; Takahashi, Kenji; Tanaka, Koji; Kitagawa, Teizo; Suzuki, Masatatsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Journal issue	1
Pages of publication	2 - 3
a	14.539 ± 0.005 Å
b	15.527 ± 0.006 Å
c	16.016 ± 0.006 Å
α	96.173 ± 0.003°
β	111.734 ± 0.006°
γ	116.84 ± 0.004°
Cell volume	2827.3 ± 1.8 Å³
Cell temperature	123.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.456
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4101750.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101750.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101750.cif
22679	2011-07-07	../uploads/cif-deposit/cod/cif Adding structures of 4101747, 4101748, 4101749, 4101750 via cif-deposit CGI script.	4101750.cif