Crystallography Open Database

Information card for entry 1519495

1519494 << 1519495 >> 1519496

Preview

Coordinates	1519495.cif

Structure parameters

Formula	C13 H19 F6 N2 P
Calculated formula	C13 H19 F6 N2 P
SMILES	[P](F)(F)(F)(F)(F)[F-].n1(c2ccccc2[n+](c1)CCCCC)C
Title of publication	C13H19F6N2P
Authors of publication	Butts, Craig; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	945
a	8.6272 ± 0.0002 Å
b	16.6121 ± 0.0004 Å
c	11.247 ± 0.0003 Å
α	90°
β	107.452 ± 0.001°
γ	90°
Cell volume	1537.68 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1519495.cif
136058	2015-05-11	cif/ Adding structures of 1519495 via cif-deposit CGI script.	1519495.cif