Crystallography Open Database

Information card for entry 4344704

Preview

Coordinates	4344704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Fe N2 O5 S
Calculated formula	C12 H10 Fe N2 O5 S
SMILES	[Fe]12([O](COc3[n]1c(CC2=O)ccc3)C)(N=C=S)(C#[O])C#[O]
Title of publication	Synthetic and Structural Studies of 2-Acylmethyl-6-R-Difunctionalized Pyridine Ligand-Containing Iron Complexes Related to [Fe]-Hydrogenase.
Authors of publication	Song, Li-Cheng; Xu, Kai-Kai; Han, Xiao-Feng; Zhang, Ji-Wei
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	3
Pages of publication	1258 - 1269
a	9.0498 ± 0.0017 Å
b	7.2069 ± 0.0014 Å
c	21.894 ± 0.004 Å
α	90°
β	91.65 ± 0.03°
γ	90°
Cell volume	1427.4 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
175579 (current)	2016-02-04	cif/ Adding structures of 4344703, 4344704, 4344705, 4344706, 4344707, 4344708, 4344709 via cif-deposit CGI script.	4344704.cif