Crystallography Open Database

Information card for entry 1513697

Preview

Coordinates	1513697.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trifluoro(1-benzyl-4,7-dimethyl-1,4,7-triazonane-N,N'N")indium(III) hydrate
Formula	C15 H27 F3 In N3 O1.2
Calculated formula	C15 H27 F3 In N3 O1.2
SMILES	[In]12(F)(F)(F)[N]3(C)CC[N]1(C)CC[N]2(CC3)Cc1ccccc1.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	6.7721 ± 0.001 Å
b	13.666 ± 0.003 Å
c	18.998 ± 0.003 Å
α	90°
β	96.106 ± 0.01°
γ	90°
Cell volume	1748.2 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0251
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0458
Weighted residual factors for all reflections included in the refinement	0.0476
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513697.cif
105110	2014-03-11	cif/ Adding structures of 1513694, 1513695, 1513696, 1513697, 1513698, 1513699, 1513700, 1513701, 1513702, 1513703 via cif-deposit CGI script.	1513697.cif