Crystallography Open Database

Information card for entry 1564613

Preview

Coordinates	1564613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H46 Br4 Cl4 Fe2 N2 S2
Calculated formula	C56 H46 Br4 Cl4 Fe2 N2 S2
SMILES	c12cc(ccc1)c1cccc3cc4cccc(c4cc13)c1c[n](c(cc1)C)[Fe]1([S]2C)(Br)[Br][Fe]2([n]3cc(c4cccc5cc6cccc(c7cc(ccc7)[S]2C)c6cc45)ccc3C)([Br]1)Br.C(Cl)Cl.C(Cl)Cl
Title of publication	Scaffold-based [Fe]-hydrogenase model: H<sub>2</sub> activation initiates Fe(0)-hydride extrusion and non-biomimetic hydride transfer.
Authors of publication	Kerns, Spencer A.; Seo, Junhyeok; Lynch, Vincent M.; Shearer, Jason; Goralski, Sean T.; Sullivan, Eileen R.; Rose, Michael J.
Journal of publication	Chemical science
Year of publication	2021
Journal volume	12
Journal issue	38
Pages of publication	12838 - 12846
a	8.769 ± 0.003 Å
b	11.132 ± 0.003 Å
c	15.368 ± 0.005 Å
α	95.038 ± 0.006°
β	102.343 ± 0.007°
γ	110.942 ± 0.006°
Cell volume	1346.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
270409 (current)	2021-11-06	cif/ Updating files of 1564612, 1564613, 1564614 Original log message: Adding full bibliography for 1564612--1564614.cif.	1564613.cif
269092	2021-09-11	cif/ Adding structures of 1564612, 1564613, 1564614 via cif-deposit CGI script.	1564613.cif