Crystallography Open Database

Information card for entry 7113491

Preview

Coordinates	7113491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H63 Fe2 N3 O16
Calculated formula	C36 H57 Fe2 N3 O16
SMILES	[Fe]12345Oc6c(cccc6C[N]67[Fe](OC(=O)C6)(OC(=O)C7)([O]=C(O3)C)OC(=[O]4)C)C[N]5(CC(=O)O1)CC(=O)O2.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
Title of publication	Regioselective hydroxylation of the xylyl linker in a diiron(III) complex having a carboxylate-rich ligand with H2O2
Authors of publication	Furutachi, Hideki; Murayama, Mizue; Shiohara, Amane; Yamazaki, Satoshi; Fujinami, Shuhei; Uehara, Akira; Suzuki, Masatatsu; Ogo, Seiji; Watanabe, Yoshihito; Maeda, Yonezo
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	15
Pages of publication	1900 - 1901
a	15.986 ± 0.005 Å
b	17.475 ± 0.003 Å
c	15.193 ± 0.003 Å
α	90°
β	91.69 ± 0.02°
γ	90°
Cell volume	4242.4 ± 1.7 Å³
Cell temperature	153 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.306
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7103815
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210665 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7103815-7103816, 7113491-7113492. Marking entries 7113491-7113492 as duplicates of entries 7103815-7103816.	7113491.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113491.cif
115089	2014-06-02	cif/ Adding structures of 7113491, 7113492 via cif-deposit CGI script.	7113491.cif