Crystallography Open Database

Information card for entry 7056868

Preview

Coordinates	7056868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H10 Br3 F3
Calculated formula	C20 H10 Br3 F3
SMILES	Brc1c(F)c(Br)c(F)c(Br)c1F.c12ccccc1ccc1c2cccc1
Title of publication	Effect of geometry factors on the priority of σ-hole⋯π and π-hole⋯π bond in phosphorescent cocrystals formed by pyrene or phenanthrene and trihaloperfluorobenzenes
Authors of publication	Li, Lili; Wu, Wen Xin; Liu, Zheng Fei; Jin, Wei Jun
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	10633
a	10.9583 ± 0.0001 Å
b	14.3685 ± 0.0001 Å
c	11.3862 ± 0.0001 Å
α	90°
β	98.885 ± 0.001°
γ	90°
Cell volume	1771.29 ± 0.03 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
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	0.0192
Residual factor for significantly intense reflections	0.0176
Weighted residual factors for significantly intense reflections	0.0428
Weighted residual factors for all reflections included in the refinement	0.0435
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
230374 (current)	2019-11-17	cif/ Updating files of 7056866, 7056867, 7056868, 7056869 Original log message: Adding full bibliography for 7056866--7056869.cif.	7056868.cif
204970	2018-01-09	cif/ Adding structures of 7056866, 7056867, 7056868, 7056869 via cif-deposit CGI script.	7056868.cif