Crystallography Open Database

Information card for entry 7060027

Preview

Coordinates	7060027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Fe N2 O6 S
Calculated formula	C18 H20 Fe N2 O6 S
SMILES	[Fe]12(Sc3[n]1c(ccc3)C)([n]1c(CC2=O)c(c(O)c(c1OC)C)C)(C#[O])C#[O].O
Title of publication	Synthesis, characterization, and some properties of two types of new [Fe]-H2ase models containing a 4-phosphatopyridine or a 4-phosphatoguanosinepyridine moiety
Authors of publication	Song, Li-Cheng; Chen, Wei; Zhu, Liang; Hu, Fu-Qiang; Jiang, Kai-Yu
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	42
Pages of publication	18496 - 18507
a	8.2237 ± 0.0004 Å
b	10.2873 ± 0.0005 Å
c	11.9807 ± 0.0005 Å
α	94.416 ± 0.004°
β	100.835 ± 0.004°
γ	107.189 ± 0.004°
Cell volume	941.49 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0308
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
258906 (current)	2020-11-06	cif/ Updating files of 7060026, 7060027 Original log message: Adding full bibliography for 7060026--7060027.cif.	7060027.cif
257203	2020-10-06	cif/ Adding structures of 7060026, 7060027 via cif-deposit CGI script.	7060027.cif