Crystallography Open Database

Information card for entry 7128461

Preview

Coordinates	7128461.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1'-Bis(2-pyrenyl)ferrocene
Formula	C42 H26 Fe
Calculated formula	C42 H26 Fe
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1cc2ccc3cccc4ccc(c1)c2c34)[c]1([cH]5[cH]6[cH]7[cH]81)c1cc2ccc3cccc4ccc(c1)c2c34
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	20.87 ± 0.0001 Å
b	11.3826 ± 0.0001 Å
c	22.1496 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	5261.75 ± 0.06 Å³
Cell temperature	99.7 ± 0.6 K
Ambient diffraction temperature	99.7 ± 0.6 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
268593 (current)	2021-09-06	cif/ Updating files of 7128459, 7128460, 7128461, 7128462 Original log message: Adding full bibliography for 7128459--7128462.cif.	7128461.cif
266237	2021-06-08	cif/ Adding structures of 7128459, 7128460, 7128461, 7128462 via cif-deposit CGI script.	7128461.cif