Crystallography Open Database

Information card for entry 4132082

4132081 << 4132082 >> 4132083

Preview

Coordinates	4132082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H6 Br2 F14 N2 O4
Calculated formula	C22 H6 Br2 F14 N2 O4
SMILES	C(C(C(CN1C(=O)c2cc(c3c4c2c(c(Br)cc4C(=O)N(CC(C(C(F)(F)F)(F)F)(F)F)C3=O)C1=O)Br)(F)F)(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	5.1899 ± 0.0003 Å
b	6.6276 ± 0.0004 Å
c	18.7943 ± 0.0011 Å
α	94.542 ± 0.001°
β	95.57 ± 0.001°
γ	108.608 ± 0.001°
Cell volume	605.6 ± 0.06 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.0329
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
242124 (current)	2019-11-26	cif/ Adding structures of 4132082 via cif-deposit CGI script.	4132082.cif