Crystallography Open Database

Information card for entry 1514603

Preview

Coordinates	1514603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H15 F6 N2 P
Calculated formula	C8 H15 F6 N2 P
SMILES	[F-][P](F)(F)(F)(F)F.CCCC[n+]1ccn(c1)C
Title of publication	Pinning down the solid-state polymorphism of the ionic liquid [bmim][PF6]
Authors of publication	Saouane, Sofiane; Norman, Sarah E.; Hardacre, Christopher; Fabbiani, Francesca P. A.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	3
Pages of publication	1270
a	9.4924 ± 0.0005 Å
b	9.8406 ± 0.0005 Å
c	26.8817 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2511 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514603.cif
110196	2014-04-18	cif/ Adding structures of 1514602, 1514603, 1514604, 1514605, 1514606 via cif-deposit CGI script.	1514603.cif