Crystallography Open Database

Information card for entry 4310106

Preview

Coordinates	4310106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H41 B Cl Fe N4 O2
Calculated formula	C48 H41 B Cl Fe N4 O2
SMILES	[Fe]1234(Oc5c(O1)ccc(Cl)c5)[N](Cc1[n]2cccc1)(Cc1[n]3cccc1)Cc1[n]4cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Correlation of Spin States and Spin Delocalization with the Dioxygen Reactivity of Catecholatoiron(III) Complexes
Authors of publication	Masakazu Higuchi; Yutaka Hitomi; Hisataka Minami; Tsunehiro Tanaka; Takuzo Funabiki
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8810 - 8821
a	14.007 ± 0.002 Å
b	9.994 ± 0.002 Å
c	28.419 ± 0.004 Å
α	90°
β	97.396 ± 0.004°
γ	90°
Cell volume	3945.2 ± 1.1 Å³
Cell temperature	243.2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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.	4310106.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310106.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310106.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310106.cif