Crystallography Open Database

Information card for entry 7246253

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Coordinates	7246253.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	5.4453 ± 0.0006 Å
b	7.8772 ± 0.0006 Å
c	11.0644 ± 0.0009 Å
α	71.14 ± 0.007°
β	86.893 ± 0.008°
γ	79.296 ± 0.008°
Cell volume	441.29 ± 0.07 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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

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