Crystallography Open Database

Information card for entry 1519560

1519559 << 1519560 >> 1519561

Preview

Coordinates	1519560.cif

Structure parameters

Formula	C13 H19 F6 N2 P
Calculated formula	C13 H19 F6 N2 P
SMILES	n1(CCC)c[n+](CCC)c2c1cccc2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	C13H19F6N2P
Authors of publication	Butts, Craig; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	1214
a	9.6325 ± 0.0003 Å
b	16.6358 ± 0.0006 Å
c	9.8585 ± 0.0003 Å
α	90°
β	103.591 ± 0.002°
γ	90°
Cell volume	1535.53 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519560.cif
136166	2015-05-13	cif/ Adding structures of 1519560 via cif-deposit CGI script.	1519560.cif