Crystallography Open Database

Information card for entry 4505183

Preview

Coordinates	4505183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H27 F6 N4 O5 P S2
Calculated formula	C13 H27 F6 N4 O5 P S2
SMILES	S1(=O)(=O)C(F)(F)C(F)(F)C(S(=O)([O-])=C1C[NH+](C)C)(F)F.P(=O)(N(C)C)(N(C)C)N(C)C
Title of publication	Reaction of 1,1,3,3-Tetraoxa-2,2-dibromo- 4,4,5,5,6,6-hexafluoro-1,3-dithiacyclohexane with Pyrazine and Hexamethylphosphoramide: Unexpected Cocrystals through Halogen Bonding
Authors of publication	Zhu, Shizheng; Jiang, Huiling; Zhao, Jingwei; Li, Zhanting
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	5
Pages of publication	1675
a	13.6434 ± 0.0011 Å
b	14.8362 ± 0.0012 Å
c	13.1386 ± 0.0011 Å
α	90°
β	118.375 ± 0.001°
γ	90°
Cell volume	2339.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0708
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	0.933
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179586 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/51.	4505183.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505183.cif
50201	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505183 via cif-deposit CGI script.	4505183.cif