Crystallography Open Database

Information card for entry 7056869

Preview

Coordinates	7056869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H5 F3 I3
Calculated formula	C13 H5 F3 I3
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	6.7866 ± 0.0004 Å
b	24.3582 ± 0.0014 Å
c	9.1687 ± 0.0005 Å
α	90°
β	99.93 ± 0.006°
γ	90°
Cell volume	1492.97 ± 0.15 Å³
Cell temperature	100.01 ± 0.15 K
Ambient diffraction temperature	100.01 ± 0.15 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	0.036
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0477
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7056869.cif
204970	2018-01-09	cif/ Adding structures of 7056866, 7056867, 7056868, 7056869 via cif-deposit CGI script.	7056869.cif