Crystallography Open Database

Information card for entry 7246254

Preview

Coordinates	7246254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 Br4 F10
Calculated formula	C18 Br4 F10
SMILES	Brc1c(F)c(F)c(F)c(Br)c1c1c(F)c(F)c(c(F)c1F)c1c(Br)c(F)c(F)c(F)c1Br
Title of publication	Just at the limit: binding studies with neutral brominated terphenyl-derived halogen bond donors
Authors of publication	Stoesser, Julian; Engelage, Elric; Belmonte, Debora; Huber, Stefan M.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	10
Pages of publication	1501 - 1506
a	7.7805 ± 0.0005 Å
b	12.9312 ± 0.0008 Å
c	19.6717 ± 0.0014 Å
α	90°
β	94.599 ± 0.007°
γ	90°
Cell volume	1972.8 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	3
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	0.0466
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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

Version history

Revision	Date	Message	Files
282316 (current)	2023-04-04	cif/ Updating files of 7246252, 7246253, 7246254, 7246255, 7246256, 7246257 Original log message: Adding full bibliography for 7246252--7246257.cif.	7246254.cif
280976	2023-02-20	cif/ Adding structures of 7246252, 7246253, 7246254, 7246255, 7246256, 7246257 via cif-deposit CGI script.	7246254.cif