Crystallography Open Database

Information card for entry 4103453

Preview

Coordinates	4103453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 Cl Ga N6 O13
Calculated formula	C31 H30 Cl Ga N6 O13
Title of publication	Acyclic Chelate with Ideal Properties for 68Ga PET Imaging Agent Elaboration
Authors of publication	Eszter Boros; Cara L. Ferreira; Jacqueline F. Cawthray; Eric W. Price; Brian O. Patrick; Dennis W. Wester; Michael J. Adam; Chris Orvig
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	15726 - 15733
a	20.317 ± 0.002 Å
b	14.0298 ± 0.0017 Å
c	24.06 ± 0.003 Å
α	90°
β	98.966 ± 0.002°
γ	90°
Cell volume	6774.3 ± 1.4 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	6
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	0.1073
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4103453.html