Crystallography Open Database

Information card for entry 7245531

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Coordinates	7245531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H40 Br2 Cl4 F36 I6 N6
Calculated formula	C74 H40 Br2 Cl4 F36 I6 N6
Title of publication	Co-crystallization studies of the syn- and anti-atropisomers of triphenyl-based perfluorinated halogen bond donors with halides
Authors of publication	Stoesser, Julian; Engelage, Elric; Huber, Stefan
Journal of publication	CrystEngComm
Year of publication	2022
a	7.8296 ± 0.0001 Å
b	12.4477 ± 0.0002 Å
c	23.1195 ± 0.0002 Å
α	76.301 ± 0.001°
β	81.955 ± 0.001°
γ	88.107 ± 0.001°
Cell volume	2167.6 ± 0.05 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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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