Crystallography Open Database

Information card for entry 4101749

Preview

Coordinates	4101749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H74 Cl8 Fe2 N10 O15
Calculated formula	C70 H63 Cl8 Fe2 N10 O15
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	12.497 ± 0.002 Å
b	22.823 ± 0.003 Å
c	13.582 ± 0.002 Å
α	90°
β	108.548 ± 0.001°
γ	90°
Cell volume	3672.6 ± 0.9 Å³
Cell temperature	123.2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.416
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.	4101749.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101749.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101749.cif
22679	2011-07-07	../uploads/cif-deposit/cod/cif Adding structures of 4101747, 4101748, 4101749, 4101750 via cif-deposit CGI script.	4101749.cif