Crystallography Open Database

Information card for entry 7126948

Preview

Coordinates	7126948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 Cl4 Fe N6 O14
Calculated formula	C33 H36 Cl4 Fe N6 O14
Title of publication	Selective catalytic 2e<sup>-</sup>-oxidation of organic substrates by an Fe<sup>II</sup> complex having an N-heterocyclic carbene ligand in water.
Authors of publication	Fujisaki, Hiroto; Ishizuka, Tomoya; Shimoyama, Yoshihiro; Kotani, Hiroaki; Shiota, Yoshihito; Yoshizawa, Kazunari; Kojima, Takahiko
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	68
Pages of publication	9783 - 9786
a	12.005 ± 0.006 Å
b	14.781 ± 0.007 Å
c	23.238 ± 0.011 Å
α	85.501 ± 0.006°
β	87.116 ± 0.006°
γ	73.751 ± 0.006°
Cell volume	3945 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1695
Residual factor for significantly intense reflections	0.0984
Weighted residual factors for significantly intense reflections	0.2155
Weighted residual factors for all reflections included in the refinement	0.2559
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
256020 (current)	2020-09-06	cif/ Updating files of 7126947, 7126948 Original log message: Adding full bibliography for 7126947--7126948.cif.	7126948.cif
254447	2020-07-22	cif/ Adding structures of 7126947, 7126948 via cif-deposit CGI script.	7126948.cif