Crystallography Open Database

Information card for entry 1562695

Preview

Coordinates	1562695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H32 Fe2
Calculated formula	C52 H32 Fe2
SMILES	c1c2cc3ccc4cc(cc5ccc1c3c45)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)c1cc3ccc4cc(cc5ccc(c1)c3c45)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]32[cH]8[cH]7[cH]9[cH]13
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	10.6986 ± 0.0003 Å
b	10.1128 ± 0.0002 Å
c	15.0273 ± 0.0004 Å
α	90°
β	94.84 ± 0.002°
γ	90°
Cell volume	1620.05 ± 0.07 Å³
Cell temperature	101 ± 3 K
Ambient diffraction temperature	101 ± 3 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	0.0968
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1562695.cif