Crystallography Open Database

Information card for entry 4331111

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Structure parameters

Formula	C36 H41 Cl In N10 O11.5
Calculated formula	C36 H41 Cl In N10 O11.5
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	11.5653 ± 0.0012 Å
b	12.5749 ± 0.0013 Å
c	14.7944 ± 0.0015 Å
α	95.694 ± 0.002°
β	107.281 ± 0.002°
γ	102.783 ± 0.002°
Cell volume	1971.9 ± 0.4 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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