Crystallography Open Database

Information card for entry 4132083

4132082 << 4132083 >> 4132084

Preview

Coordinates	4132083.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	GEP2
Formula	C24 H6 Cl2 F18 N2 O4
Calculated formula	C24 H6 Cl2 F18 N2 O4
SMILES	c12c3cc(c4C(=O)N(C(=O)c(c14)cc(c2C(=O)N(C3=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cl)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cl
Title of publication	Presence of Short Intermolecular Contacts Screens for Kinetic Stability in Packing Polymorphs.
Authors of publication	Purdum, Geoffrey E.; Telesz, Nicholas G.; Jarolimek, Karol; Ryno, Sean M.; Gessner, Thomas; Davy, Nicholas C.; Petty, 2nd, Anthony J; Zhen, Yonggang; Shu, Ying; Facchetti, Antonio; Collis, Gavin E.; Hu, Wenping; Wu, Chao; Anthony, John E.; Weitz, R. Thomas; Risko, Chad; Loo, Yueh-Lin
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7519 - 7525
a	5.2089 ± 0.0003 Å
b	6.3003 ± 0.0004 Å
c	20.6203 ± 0.0014 Å
α	83.772 ± 0.003°
β	86.99 ± 0.003°
γ	69.934 ± 0.003°
Cell volume	631.8 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.192
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242125 (current)	2019-11-26	cif/ Adding structures of 4132083 via cif-deposit CGI script.	4132083.cif