Crystallography Open Database

Information card for entry 7700896

Preview

Coordinates	7700896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H46 Cu2 F6 I2 N P3
Calculated formula	C57 H46 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	12.6116 ± 0.0007 Å
b	17.2115 ± 0.0008 Å
c	27.1045 ± 0.0009 Å
α	103.391 ± 0.003°
β	100.214 ± 0.004°
γ	101.155 ± 0.004°
Cell volume	5461.1 ± 0.5 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
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.	7700896.cif
217651	2019-08-22	cif/ Adding structures of 7700890, 7700891, 7700892, 7700893, 7700894, 7700895, 7700896, 7700897, 7700898 via cif-deposit CGI script.	7700896.cif