Crystallography Open Database

Information card for entry 1519558

1519557 << 1519558 >> 1519559

Preview

Coordinates	1519558.cif

Structure parameters

Formula	C31 H55 F6 N2 P
Calculated formula	C31 H55 F6 N2 P
SMILES	c12ccccc1n(c[n+]2CCCCCCCCCCCC)CCCCCCCCCCCC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	C31H55F6N2P
Authors of publication	Butts, Craig; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	995
a	8.5353 ± 0.0004 Å
b	9.3386 ± 0.0003 Å
c	43.444 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3462.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1411
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1952
Weighted residual factors for all reflections included in the refinement	0.2279
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1519558.cif
136159	2015-05-13	cif/ Adding structures of 1519558 via cif-deposit CGI script.	1519558.cif