Crystallography Open Database

Information card for entry 4135377

Preview

Coordinates	4135377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H114 K2 N4 O12
Calculated formula	C90 H114 K2 N4 O12
Title of publication	Intermolecular Resonance Correlates Electron Pairs Down a Supermolecular Chain: Antiferromagnetism in K-Doped p-Terphenyl
Authors of publication	Gadjieva, Natalia A.; Szirmai, Péter; Sági, Olivér; Alemany, Pere; Bartholomew, Amymarie K.; Stone, Ilana; Conejeros, Sergio; Paley, Daniel W.; Hernández Sánchez, Raúl; Fowler, Brandon; Peurifoy, Samuel R.; Náfrádi, Bálint; Forró, László; Roy, Xavier; Batail, Patrick; Canadell, Enric; Steigerwald, Michael L.; Nuckolls, Colin
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	27.8962 ± 0.0005 Å
b	13.02525 ± 0.00018 Å
c	22.6848 ± 0.0004 Å
α	90°
β	100.909 ± 0.0018°
γ	90°
Cell volume	8093.7 ± 0.2 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
259253 (current)	2020-11-26	cif/ Adding structures of 4135377 via cif-deposit CGI script.	4135377.cif