Crystallography Open Database

Information card for entry 1505028

Preview

Coordinates	1505028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H36 Cl Cu N5 O8
Calculated formula	C23 H34 Cl Cu N5 O8
SMILES	[Cu]12345[O]=C(Nc6ccccc6)C[N]63CC[N]35CCC[N]4(CC(=O)O1)CC[N]2(CCC6)CC3.Cl(=O)(=O)(=O)[O-].OC
Title of publication	Synthesis, characterization and in vivo studies of Cu(II)-64-labeled cross-bridged tetraazamacrocycle-amide complexes as models of peptide conjugate imaging agents.
Authors of publication	Sprague, Jennifer E.; Peng, Yijie; Fiamengo, Ashley L.; Woodin, Katrina S.; Southwick, Evan A.; Weisman, Gary R.; Wong, Edward H.; Golen, James A.; Rheingold, Arnold L.; Anderson, Carolyn J.
Journal of publication	Journal of medicinal chemistry
Year of publication	2007
Journal volume	50
Journal issue	10
Pages of publication	2527 - 2535
a	21.134 ± 0.004 Å
b	10.7258 ± 0.0016 Å
c	23.111 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5238.8 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505028.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505028.cif
45285	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505028 via cif-deposit CGI script.	1505028.cif