Crystallography Open Database

Information card for entry 1519223

1519222 << 1519223 >> 1519224

Preview

Coordinates	1519223.cif

Structure parameters

Formula	C48 H52 F6 N2 O11
Calculated formula	C48 H52 F6 N2 O10.6
Title of publication	4,13-bis(2-(9-Anthryloxy)ethyl)-4,13-diazonia-[18]crown-6 bis(trifluoroacetate) monohydrate
Authors of publication	Hursthouse, Michael B.; Coles, Simon J.; Desvergne, J. -P.; Bouas-Laurent, H.; Tucker, J. H. R.; McSkimming, G.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	92
a	11.352 ± 0.002 Å
b	12.894 ± 0.003 Å
c	17.223 ± 0.003 Å
α	68.61 ± 0.03°
β	83.13 ± 0.03°
γ	80.13 ± 0.03°
Cell volume	2308.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1684
Weighted residual factors for all reflections included in the refinement	0.1843
Goodness-of-fit parameter for all reflections included in the refinement	1.246
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519223.cif
135541	2015-05-05	cif/ Adding structures of 1519223 via cif-deposit CGI script.	1519223.cif