Crystallography Open Database

Information card for entry 1519485

1519484 << 1519485 >> 1519486

Preview

Coordinates	1519485.cif

Structure parameters

Formula	C12 H17 F6 N2 P
Calculated formula	C12 H17 F6 N2 P
SMILES	[P](F)(F)(F)(F)(F)[F-].n1(c2ccccc2[n+](c1)CCCC)C
Title of publication	C12H17F6N2P
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	944
a	10.8992 ± 0.0003 Å
b	11.719 ± 0.0004 Å
c	11.503 ± 0.0003 Å
α	90°
β	94.63 ± 0.002°
γ	90°
Cell volume	1464.46 ± 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	0.0475
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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	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.	1519485.cif
136044	2015-05-11	cif/ Adding structures of 1519485 via cif-deposit CGI script.	1519485.cif