Crystallography Open Database

Information card for entry 4132084

4132083 << 4132084 >> 4132085

Preview

Coordinates	4132084.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	GEP7 phase 2
Formula	C22 H6 Br2 F14 N2 O4
Calculated formula	C22 H6 Br2 F14 N2 O4
SMILES	C(CN1C(=O)c2c3c4c(C(=O)N(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)c4cc2Br)c(Br)cc3C1=O)(F)(C(F)(C(F)(F)F)F)F
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	12.0361 ± 0.0009 Å
b	16.7027 ± 0.0012 Å
c	5.9578 ± 0.0005 Å
α	90°
β	104.27 ± 0.004°
γ	90°
Cell volume	1160.77 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0385
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
242126 (current)	2019-11-26	cif/ Adding structures of 4132084 via cif-deposit CGI script.	4132084.cif