Crystallography Open Database

Information card for entry 7251327

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Coordinates	7251327.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	p-xylene:chloropentafluorobenzene
Formula	C14 H10 Cl F5
Calculated formula	C14 H10 Cl F5
Title of publication	Exploring non-covalent interactions in binary aromatic complexes
Authors of publication	Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Journal of publication	CrystEngComm
Year of publication	2025
a	6.2099 ± 0.0004 Å
b	7.4687 ± 0.0004 Å
c	7.9874 ± 0.0004 Å
α	109.801 ± 0.005°
β	99.549 ± 0.005°
γ	95.567 ± 0.005°
Cell volume	339 ± 0.04 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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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