Crystallography Open Database

Information card for entry 7246256

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Coordinates	7246256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 Br2 F12
Calculated formula	C18 Br2 F12
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	7.8665 ± 0.0002 Å
b	20.2579 ± 0.0003 Å
c	22.278 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3550.19 ± 0.12 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.188
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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