Crystallography Open Database

Information card for entry 4344706

Preview

Coordinates	4344706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Fe N2 O5 S
Calculated formula	C16 H14 Fe N2 O5 S
SMILES	[Fe]12(Sc3[n]1cccc3)([n]1c(CC2=O)cccc1OCOC)(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	10.514 ± 0.003 Å
b	11.132 ± 0.003 Å
c	14.619 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1711 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0221
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0399
Weighted residual factors for all reflections included in the refinement	0.0402
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4344706.cif