Crystallography Open Database

Information card for entry 7044786

Preview

Coordinates	7044786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Ga N3 O10
Calculated formula	C16 H20 Ga N3 O10
SMILES	C1(=O)c2cccc3CN4CC(=O)O[Ga]5([n]23)([n]2c(C4)cccc2C(O5)=O)(O1)[OH2].O.O.O
Title of publication	Amino Acid Based Gallium-68 Chelators Capable of Radiolabeling at Neutral pH
Authors of publication	Price, Thomas W.; Gallo, Juan; Kubicek, Vojtech; Bohmova, Zuzana; Prior, Timothy J.; Greenman, John; Hermann, Petr; Stasiuk, Graeme J.
Journal of publication	Dalton Transactions
Year of publication	2017
a	7.0681 ± 0.0001 Å
b	8.2192 ± 0.0001 Å
c	15.9952 ± 0.0002 Å
α	93.618 ± 0.001°
β	93.792 ± 0.001°
γ	91.913 ± 0.001°
Cell volume	924.69 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0491
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203245 (current)	2017-11-17	cif/ Adding structures of 7044784, 7044785, 7044786 via cif-deposit CGI script.	7044786.cif