Crystallography Open Database

Information card for entry 1513694

Preview

Coordinates	1513694.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trifluoro-1,4,7-trimethyl-1,4,7-triazonane-aluminium(III) hydrate
Formula	C9 H29 Al F3 N3 O4
Calculated formula	C9 H29 Al F3 N3 O4
SMILES	[Al]12(F)(F)(F)[N]3(CC[N]1(CC[N]2(CC3)C)C)C.O.O.O.O
Title of publication	Triaza-macrocyclic complexes of aluminium, gallium and indium halides: fast 18F and 19F incorporation via halide exchange under mild conditions in aqueous solution
Authors of publication	Bhalla, Rajiv; Darby, Christine; Levason, William; Luthra, Sajinder K.; McRobbie, Graeme; Reid, Gillian; Sanderson, George; Zhang, Wenjian
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	381
a	8.8131 ± 0.0015 Å
b	13.356 ± 0.002 Å
c	26.551 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3125.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1685
Weighted residual factors for all reflections included in the refinement	0.1957
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1513694.cif
105110	2014-03-11	cif/ Adding structures of 1513694, 1513695, 1513696, 1513697, 1513698, 1513699, 1513700, 1513701, 1513702, 1513703 via cif-deposit CGI script.	1513694.cif