Crystallography Open Database

Information card for entry 7700895

Preview

Coordinates	7700895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H52 Cu2 F6 I2 N P3
Calculated formula	C59 H52 Cu2 F6 I2 N P3
Title of publication	Highly soluble fluorine containing Cu(i) AlkylPyrPhos TADF complexes.
Authors of publication	Busch, Jasmin M.; Zink, Daniel M.; Di Martino-Fumo, Patrick; Rehak, Florian R.; Boden, Pit; Steiger, Sophie; Fuhr, Olaf; Nieger, Martin; Klopper, Wim; Gerhards, Markus; Bräse, Stefan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	41
Pages of publication	15687 - 15698
a	18.9997 ± 0.0006 Å
b	12.9197 ± 0.0005 Å
c	23.7991 ± 0.0006 Å
α	90°
β	102.08 ± 0.002°
γ	90°
Cell volume	5712.6 ± 0.3 Å³
Cell temperature	180.15 K
Ambient diffraction temperature	180.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.129
Residual factor for significantly intense reflections	0.1216
Weighted residual factors for significantly intense reflections	0.292
Weighted residual factors for all reflections included in the refinement	0.2999
Goodness-of-fit parameter for all reflections included in the refinement	1.266
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223906 (current)	2019-11-07	cif/ Updating files of 7700890, 7700891, 7700892, 7700893, 7700894, 7700895, 7700896, 7700897, 7700898 Original log message: Adding full bibliography for 7700890--7700898.cif.	7700895.cif
217651	2019-08-22	cif/ Adding structures of 7700890, 7700891, 7700892, 7700893, 7700894, 7700895, 7700896, 7700897, 7700898 via cif-deposit CGI script.	7700895.cif