Crystallography Open Database

Information card for entry 7128462

Preview

Coordinates	7128462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H88 Fe3 O5
Calculated formula	C98 H88 Fe3 O5
Title of publication	Fusing pyrene and ferrocene into a chiral, redox-active triangle.
Authors of publication	Metzelaars, Marvin; Sanz, Sergio; Rawson, Jeff; Hartmann, Rudolf; Schneider, Claus M.; Kögerler, Paul
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	54
Pages of publication	6660 - 6663
a	11.424 ± 0.0003 Å
b	17.7656 ± 0.0004 Å
c	18.4462 ± 0.0003 Å
α	78.866 ± 0.002°
β	79.702 ± 0.002°
γ	87.174 ± 0.002°
Cell volume	3613.67 ± 0.14 Å³
Cell temperature	100.3 ± 0.3 K
Ambient diffraction temperature	100.3 ± 0.3 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0929
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
268593 (current)	2021-09-06	cif/ Updating files of 7128459, 7128460, 7128461, 7128462 Original log message: Adding full bibliography for 7128459--7128462.cif.	7128462.cif
266237	2021-06-08	cif/ Adding structures of 7128459, 7128460, 7128461, 7128462 via cif-deposit CGI script.	7128462.cif