Crystallography Open Database

Information card for entry 1562696

Preview

Coordinates	1562696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 Fe2
Calculated formula	C36 H26 Fe2
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]6[cH]1[cH]8[cH]72)c1cc2c3c(c1)ccc1cc([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)cc(c31)cc2
Title of publication	Cyclophane with Eclipsed Pyrene Units Enables Construction of Spin Interfaces with Chemical Accuracy
Authors of publication	Metzelaars, Marvin; Schneider, Claus M.; Rawson, Jeff; Bürgler, Daniel E.; Sanz, Sergio; Matthes, Frank; Kögerler, Paul; Hattori, Takuma; Schleicher, Sebastian; Borca, Bogdana
Journal of publication	Chemical Science
Year of publication	2021
a	11.1819 ± 0.0004 Å
b	7.9345 ± 0.0002 Å
c	14.519 ± 0.0005 Å
α	90°
β	100.936 ± 0.003°
γ	90°
Cell volume	1264.77 ± 0.07 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
265345 (current)	2021-05-20	cif/ Adding structures of 1562695, 1562696 via cif-deposit CGI script.	1562696.cif