Crystallography Open Database

Information card for entry 1519789

1519788 << 1519789 >> 1519790

Preview

Coordinates	1519789.cif

Structure parameters

Formula	C14 H15 F6 N2 O2 P
Calculated formula	C14 H15 F6 N2 O2 P
SMILES	C1C(=O)N(C)C(=O)C[N+]1=C/C=C/c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	C14H15N2O2 . PF6
Authors of publication	Tomkinson, N; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	349
a	7.916 ± 0.005 Å
b	9.901 ± 0.005 Å
c	20.661 ± 0.005 Å
α	90 ± 0.005°
β	99.445 ± 0.005°
γ	90 ± 0.005°
Cell volume	1597.4 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.2326
Residual factor for significantly intense reflections	0.1137
Weighted residual factors for significantly intense reflections	0.3083
Weighted residual factors for all reflections included in the refinement	0.3783
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1519789.cif
137058	2015-05-20	cif/ Adding structures of 1519789 via cif-deposit CGI script.	1519789.cif