Crystallography Open Database

Information card for entry 7056867

Preview

Coordinates	7056867.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Pyr-TBrPB
Formula	C22 H10 Br3 F3
Calculated formula	C22 H10 Br3 F3
SMILES	Brc1c(F)c(Br)c(F)c(Br)c1F.c1ccc2c3c1ccc1c3c(ccc1)cc2
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	7.8395 ± 0.0003 Å
b	14.7083 ± 0.0004 Å
c	17.2969 ± 0.0005 Å
α	90°
β	102.132 ± 0.003°
γ	90°
Cell volume	1949.89 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.091
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2335
Weighted residual factors for all reflections included in the refinement	0.2438
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	7056867.cif
204970	2018-01-09	cif/ Adding structures of 7056866, 7056867, 7056868, 7056869 via cif-deposit CGI script.	7056867.cif