Crystallography Open Database

Information card for entry 1566829

Preview

Coordinates	1566829.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(pyren-2-yl)-o-carborane
Formula	C18 H20 B10
Calculated formula	C18 H20 B10
Title of publication	Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane
Authors of publication	Ji, Lei; Riese, Stefan; Schmiedel, Alexander; Holzapfel, Marco; Fest, Maximillian; Nitsch, Jörn; Curchod, Basile F. E.; Friedrich, Alexandra; Wu, Lin; Al Mamari, Hamad H.; Hammer, Sebastian; Pflaum, Jens; Fox, Mark A.; Tozer, David J.; Finze, Maik; Lambert, Christoph; Marder, Todd B.
Journal of publication	Chemical Science
Year of publication	2022
a	7.1379 ± 0.0015 Å
b	19.799 ± 0.004 Å
c	27.542 ± 0.005 Å
α	110.801 ± 0.005°
β	90.566 ± 0.009°
γ	90.757 ± 0.007°
Cell volume	3637.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1396
Residual factor for significantly intense reflections	0.1028
Weighted residual factors for significantly intense reflections	0.2479
Weighted residual factors for all reflections included in the refinement	0.2695
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
274585 (current)	2022-04-20	cif/ Adding structures of 1566829 via cif-deposit CGI script.	1566829.cif