Crystallography Open Database

Information card for entry 4084639

Preview

Coordinates	4084639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.5 H16 Fe N O6
Calculated formula	C18.5 H13 Fe N O6
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	11.118 ± 0.002 Å
b	10.254 ± 0.002 Å
c	17.233 ± 0.003 Å
α	90°
β	107.78 ± 0.03°
γ	90°
Cell volume	1870.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.085
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.2626
Weighted residual factors for all reflections included in the refinement	0.2765
Goodness-of-fit parameter for all reflections included in the refinement	1.178
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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