Crystallography Open Database

Information card for entry 7250869

Preview

Coordinates	7250869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H5 F4 I
Calculated formula	C14 H5 F4 I
Title of publication	Interplay of C–H⋯F and halogen bonding interactions for tunable room-temperature phosphorescence in iododiphenylacetylene systems
Authors of publication	Morita, Masato; Yasui, Motohiro; Konno, Tsutomu; Yamada, Shigeyuki
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	41
Pages of publication	6735 - 6741
a	12.9207 ± 0.0009 Å
b	5.0801 ± 0.0004 Å
c	19.1219 ± 0.0011 Å
α	90°
β	94.046 ± 0.006°
γ	90°
Cell volume	1252 ± 0.15 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0496
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7250869.html