Crystallography Open Database

Information card for entry 4326060

Preview

Coordinates	4326060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 Br4 Fe2 N4 O6
Calculated formula	C30 H34 Br4 Fe2 N4 O6
SMILES	c12c(cc(cc1C[NH]1[Fe]3(O2)(OC)([n]2c(C1)cccc2)[O](C)[Fe]12([NH](Cc4c(c(cc(c4)Br)Br)O2)Cc2[n]1cccc2)(OC)[O]3C)Br)Br
Title of publication	Modeling the Geometric, Electronic, and Redox Properties of Iron(III)-Containing Amphiphiles with Asymmetric [NN'O] Headgroups
Authors of publication	Rajendra Shakya; Marco M. Allard; Mara Johann; Mary Jane Heeg; Eva Rentschler; Jason M. Shearer; Bruce R. McGarvey; Cláudio N. Verani
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	8356 - 8366
a	8.1851 ± 0.0012 Å
b	8.4501 ± 0.0013 Å
c	13.627 ± 0.002 Å
α	86.442 ± 0.005°
β	84.862 ± 0.005°
γ	64 ± 0.005°
Cell volume	843.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0992
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
179363 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/60.	4326060.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326060.cif
47101	2012-03-22	../uploads/cif-deposit/cod/cif Adding structures of 4326060 via cif-deposit CGI script.	4326060.cif