Crystallography Open Database

Information card for entry 4002708

Preview

Coordinates	4002708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H59 Ag B9 N2 O0.5 P2
Calculated formula	C48 H59 Ag B9 N2 O0.5 P2
SMILES	[Ag]12([P](c3ccccc3)(c3ccccc3)[C]345[C]67([P]1(c1ccccc1)c1ccccc1)[BH]185[BH]594[BH]43[BH2]3%10[BH]%1194[BH]485[BH]561[BH]73[BH]%10%1145)[n]1c3c4[n]2c(ccc4ccc3ccc1CCCC)CCCC.O(CC)CC
Title of publication	Design Strategy for Ag(I)-Based Thermally Activated Delayed Fluorescence Reaching an Efficiency Breakthrough
Authors of publication	Shafikov, Marsel Z.; Suleymanova, Alfiya F.; Czerwieniec, Rafał; Yersin, Hartmut
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	4
Pages of publication	1708
a	18.24578 ± 0.00012 Å
b	23.5847 ± 0.0002 Å
c	23.608 ± 0.00017 Å
α	90°
β	99.6853 ± 0.0007°
γ	90°
Cell volume	10014.2 ± 0.13 Å³
Cell temperature	293.53 ± 0.1 K
Ambient diffraction temperature	293.53 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4002708.cif
193405	2017-03-04	cif/ Updating files of 4002708 Original log message: Adding full bibliography for 4002708.cif.	4002708.cif
192008	2017-02-12	cif/ Adding structures of 4002708 via cif-deposit CGI script.	4002708.cif