Crystallography Open Database

Information card for entry 4331110

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Structure parameters

Formula	C36 H34 Cu N10 O4
Calculated formula	C36 H34 Cu N10 O4
SMILES	C1(=O)c2cccc3C[N]4(CC[N]5(Cc6cccc7C(=O)O[Cu]45([n]23)([n]67)O1)Cc1nnn(c1)Cc1ccccc1)Cc1nnn(c1)Cc1ccccc1
Title of publication	H2azapa: a Versatile Acyclic Multifunctional Chelator for 67Ga, 64Cu, 111In, and 177Lu
Authors of publication	Gwendolyn A. Bailey; Eric W. Price; Brian M. Zeglis; Cara L. Ferreira; Eszter Boros; Michael J. Lacasse; Brian O. Patrick; Jason S. Lewis; Michael J. Adam; Chris Orvig
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12575 - 12589
a	10.8066 ± 0.0003 Å
b	10.6179 ± 0.0003 Å
c	27.9331 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3205.14 ± 0.15 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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