Crystallography Open Database

Information card for entry 1519860

1519859 << 1519860 >> 1519861

Preview

Coordinates	1519860.cif
External links	PubChem

Structure parameters

Formula	C14 H15 F9 N P
Calculated formula	C14 H15 F9 N P
SMILES	C(C1CCC\[N+]1=C/C=C/c1ccccc1)(F)(F)F.[P](F)(F)(F)(F)(F)[F-]
Title of publication	C14H15NF3 . PF6
Authors of publication	Tomkinson, N.; Coles, Simon J.; Hursthouse, Michael B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	297
a	18.5797 ± 0.0005 Å
b	10.6257 ± 0.0003 Å
c	8.3867 ± 0.0001 Å
α	90°
β	98.718 ± 0.002°
γ	90°
Cell volume	1636.59 ± 0.07 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519860.cif
176428	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.	1519860.cif
137189	2015-05-22	cif/ Adding structures of 1519860 via cif-deposit CGI script.	1519860.cif