Crystallography Open Database

Information card for entry 4133814

Preview

Coordinates	4133814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H73 B Cl4 Cu4 F4 P6
Calculated formula	C92 H73 B Cl4 Cu4 F4 P6
SMILES	[B](F)(F)(F)[F-].C(Cl)Cl.[P]1(c2cccc3[c]42[Cu]256c7c8[P](c9ccccc9)(c9ccccc9)[Cu]912[P](c1c2c([P](c%10ccccc%10)(c%10ccccc%10)[Cu]6([P](c7ccc8)(c6ccccc6)c6ccccc6)([P]3(c3ccccc3)c3ccccc3)[Cu]4592)ccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	A Small Cationic Organo-Copper Cluster as Thermally Robust Highly Photo- and Electro Luminescent Material.
Authors of publication	Olaru, Marian; Rychagova, Elena; Ketkov, Sergey Yu; Shynkarenko, Yevhen; Yakunin, Sergii; Kovalenko, Maksym V.; Yablonskiy, Artem; Andreev, Boris A.; Kleemiss, Florian; Beckmann, Jens; Vogt, Matthias
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	22.402 ± 0.004 Å
b	17.97 ± 0.004 Å
c	20.744 ± 0.004 Å
α	90°
β	106.15 ± 0.03°
γ	90°
Cell volume	8021 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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
245455 (current)	2019-12-21	cif/ Adding structures of 4133814 via cif-deposit CGI script.	4133814.cif