Crystallography Open Database

Information card for entry 1514602

Preview

Coordinates	1514602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H15 F6 N2 P
Calculated formula	C8 H15 F6 N2 P
SMILES	[P](F)(F)(F)(F)(F)[F-].n1(c[n+](cc1)C)CCCC
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	9.3855 ± 0.0003 Å
b	9.7769 ± 0.0003 Å
c	26.717 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2451.58 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0368
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514602.cif
110196	2014-04-18	cif/ Adding structures of 1514602, 1514603, 1514604, 1514605, 1514606 via cif-deposit CGI script.	1514602.cif