Crystallography Open Database

Information card for entry 7249896

Preview

Coordinates	7249896.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Chloropentafluorobenzene
Formula	C6 Cl F5
Calculated formula	C6 Cl F5
Title of publication	Non-covalent interactions in solid <i>p</i>-C<sub>6</sub>F<sub>4</sub>Cl<sub>2</sub> and C<sub>6</sub>F<sub>5</sub>Cl.
Authors of publication	Bear, Joseph C.; Rosu-Finsen, Alexander; Cockcroft, Jeremy K.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	10
Pages of publication	1386 - 1391
a	9.1116 ± 0.0006 Å
b	7.7713 ± 0.0006 Å
c	4.8027 ± 0.0004 Å
α	90°
β	95.977 ± 0.007°
γ	90°
Cell volume	338.23 ± 0.04 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1861
Weighted residual factors for all reflections included in the refinement	0.1889
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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