Crystallography Open Database

Information card for entry 1563674

Preview

Coordinates	1563674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 F10
Calculated formula	C14 H16 F10
SMILES	[C@@H]1([C@H]([C@H]([C@H]([C@H]([C@H]1F)F)F)F)F)CC[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H]([C@@H]1F)F)F)F)F
Title of publication	Supramolecular packing of alkyl substituted Janus face all-cis 2,3,4,5,6-pentafluorocyclohexyl motifs
Authors of publication	Clark, Joshua L.; Taylor, Alaric; Geddis, Ailsa; Neyyappadath, Rifahath M.; Piscelli, Bruno A.; Yu, Cihang; Cordes, David B.; Slawin, Alexandra M. Z.; Cormanich, Rodrigo A.; Guldin, Stefan; O'Hagan, David
Journal of publication	Chemical Science
Year of publication	2021
a	6.3268 ± 0.0009 Å
b	11.835 ± 0.0016 Å
c	9.9391 ± 0.0016 Å
α	90°
β	103.293 ± 0.016°
γ	90°
Cell volume	724.28 ± 0.19 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2141
Residual factor for significantly intense reflections	0.1179
Weighted residual factors for significantly intense reflections	0.2865
Weighted residual factors for all reflections included in the refinement	0.3811
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
266648 (current)	2021-06-24	cif/ Adding structures of 1563673, 1563674, 1563675, 1563676, 1563677, 1563678 via cif-deposit CGI script.	1563674.cif