Crystallography Open Database

Information card for entry 4331536

Preview

Coordinates	4331536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cl Fe N6 O11
Calculated formula	C28 H26 Cl Fe N6 O11
SMILES	[Fe]12345Oc6c(C[N]2(Cc2[n]5cccc2)CC[N]3(Cc2c(O1)ccc(N(=O)=O)c2)Cc1[n]4cccc1)cc(N(=O)=O)cc6.Cl(=O)(=O)(=O)[O-].O
Title of publication	Electronic Effects of Electron-Donating and -Withdrawing Groups in Model Complexes for Iron-Tyrosine-Containing Metalloenzymes
Authors of publication	Lanznaster, Mauricio; Neves, Ademir; Bortoluzzi, Adailton J.; Assumpção, Aline M. C.; Vencato, Ivo; Machado, Sergio P.; Drechsel, Sueli M.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	3
Pages of publication	1005 - 1011
a	9.842 ± 0.002 Å
b	11.488 ± 0.002 Å
c	14.481 ± 0.003 Å
α	72.2 ± 0.03°
β	82.11 ± 0.03°
γ	70.42 ± 0.03°
Cell volume	1467.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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 all reflections	0.1391
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
179418 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15.	4331536.cif
97692	2014-01-29	cif/ Adding structures of 4331536, 4331537 via cif-deposit CGI script.	4331536.cif