Crystallography Open Database

Information card for entry 7229405

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Coordinates	7229405.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ga-HBED.H2O
Formula	C22 H26 Ga N3 O7
Calculated formula	C22 H26 Ga N3 O7
SMILES	[Ga]1234(OC(=O)C[N]3(Cc3c(O1)cccc3)CC[N]4(Cc1c(O)cccc1)CC(=O)O2)[OH2].C(#N)C
Title of publication	Comparison of macrocyclic and acyclic chelators for gallium-68 radiolabelling
Authors of publication	Tsionou, Maria Iris; Knapp, Caroline E.; Foley, Calum A.; Munteanu, Catherine R.; Cakebread, Andrew; Imberti, Cinzia; Eykyn, Thomas R.; Young, Jennifer D.; Paterson, Brett M.; Blower, Philip J.; Ma, Michelle T.
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	78
Pages of publication	49586
a	12.96001 ± 0.00014 Å
b	7.01939 ± 0.0001 Å
c	25.091 ± 0.0003 Å
α	90°
β	97.77 ± 0.001°
γ	90°
Cell volume	2261.61 ± 0.05 Å³
Cell temperature	150.4 ± 0.5 K
Ambient diffraction temperature	150.4 ± 0.5 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202351 (current)	2017-10-26	cif/ Adding structures of 7229405 via cif-deposit CGI script.	7229405.cif