Crystallography Open Database

Information card for entry 1520278

1520277 << 1520278 >> 1520279

Preview

Coordinates	1520278.cif

Structure parameters

Formula	C16 H20 F9 N2 P
Calculated formula	C16 H20 F9 N2 P
SMILES	C1CCC(C(F)(F)F)/[N+]1=C/C=C/c1ccc(cc1)N(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	C16H20F9N2P
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Tomkinson, N.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	421
a	20.7923 ± 0.0009 Å
b	10.7114 ± 0.0005 Å
c	8.4013 ± 0.0003 Å
α	90°
β	94.923 ± 0.003°
γ	90°
Cell volume	1864.19 ± 0.14 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	0.069
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1520278.cif
137908	2015-06-04	cif/ Adding structures of 1520278 via cif-deposit CGI script.	1520278.cif