Crystallography Open Database

Information card for entry 7249894

Preview

Coordinates	7249894.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,4-dichlorotetrafluorobenzene
Formula	C6 Cl2 F4
Calculated formula	C6 Cl2 F4
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	9.0094 ± 0.0004 Å
b	7.6502 ± 0.0004 Å
c	5.0908 ± 0.0002 Å
α	90°
β	97.673 ± 0.004°
γ	90°
Cell volume	347.74 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0221
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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

Version history

Revision	Date	Message	Files
298230 (current)	2025-03-04	cif/ Updating files of 7249894, 7249895, 7249896 Original log message: Adding full bibliography for 7249894--7249896.cif.	7249894.cif
297607	2025-02-06	cif/ Adding structures of 7249894, 7249895, 7249896 via cif-deposit CGI script.	7249894.cif