Crystallography Open Database

Information card for entry 7128463

Preview

Coordinates	7128463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H47 F30 Fe2 N21 O P5
Calculated formula	C42 H47 F30 Fe2 N21 O P5
Title of publication	Mimicking reactive high-valent diiron-<i>μ</i><sub>2</sub>-oxo intermediates of nonheme enzymes by an iron tetracarbene complex.
Authors of publication	Schlachta, Tim P.; Anneser, Markus R.; Schlagintweit, Jonas F.; Jakob, Christian H. G.; Hintermeier, Carolin; Böth, Alexander D; Haslinger, Stefan; Reich, Robert M.; Kühn, Fritz E
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	54
Pages of publication	6644 - 6647
a	12.1708 ± 0.0003 Å
b	12.6323 ± 0.0003 Å
c	23.6169 ± 0.0005 Å
α	92.998 ± 0.001°
β	93.518 ± 0.001°
γ	115.272 ± 0.001°
Cell volume	3264.86 ± 0.13 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0558
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
268602 (current)	2021-09-06	cif/ Updating files of 7128463 Original log message: Adding full bibliography for 7128463.cif.	7128463.cif
266238	2021-06-08	cif/ Adding structures of 7128463 via cif-deposit CGI script.	7128463.cif