Crystallography Open Database

Information card for entry 4084641

Preview

Coordinates	4084641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Br Fe N O6
Calculated formula	C18 H14 Br Fe N O6
SMILES	[Fe]1(Br)([n]2c(CC1=O)cccc2OCc1ccc(OC)cc1)(C#[O])(C#[O])C#[O]
Title of publication	Several New [Fe]Hydrogenase Model Complexes with a Single Fe Center Ligated to an Acylmethyl(hydroxymethyl)pyridine or Acylmethyl(hydroxy)pyridine Ligand
Authors of publication	Song, Li-Cheng; Hu, Fu-Qiang; Zhao, Gao-Yu; Zhang, Ji-Wei; Zhang, Wei-Wei
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	22
Pages of publication	6614
a	22.226 ± 0.004 Å
b	7.2948 ± 0.0015 Å
c	22.905 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3713.7 ± 1.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
178735 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/46.	4084641.cif
131440	2015-02-07	cif/ Updating files of 4084639, 4084640, 4084641, 4084642, 4084643 Original log message: Adding full bibliography for 4084639--4084643.cif.	4084641.cif
126273	2014-11-05	cif/ Adding structures of 4084639, 4084640, 4084641, 4084642, 4084643 via cif-deposit CGI script.	4084641.cif