Crystallography Open Database

Information card for entry 7251331

Preview

Coordinates	7251331.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	6.1383 ± 0.0005 Å
b	7.4411 ± 0.0007 Å
c	7.9224 ± 0.0006 Å
α	111.378 ± 0.008°
β	99.662 ± 0.007°
γ	95.159 ± 0.007°
Cell volume	327.65 ± 0.05 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0639
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1588
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7251331.html