Crystallography Open Database

Information card for entry 1563678

Preview

Coordinates	1563678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H33 F5 O
Calculated formula	C19 H33 F5 O
SMILES	F[C@@H]1[C@H]([C@H](F)[C@H](F)[C@H](F)[C@@H]1F)CCCCCCCCCCCCCO
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	5.5481 ± 0.0006 Å
b	5.5766 ± 0.0006 Å
c	62.078 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1920.7 ± 0.4 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2012
Residual factor for significantly intense reflections	0.1806
Weighted residual factors for significantly intense reflections	0.4689
Weighted residual factors for all reflections included in the refinement	0.4893
Goodness-of-fit parameter for all reflections included in the refinement	1.809
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.	1563678.cif