Crystallography Open Database

Information card for entry 4314872

Preview

Coordinates	4314872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H31 Cu N7 O3 S2
Calculated formula	C17 H31 Cu N7 O3 S2
SMILES	CNC1=N[N]2=C(C(C)=[N]3[Cu]2(S1)SC(=N3)NCCNC(=O)OC(C)(C)C)C.CC(=O)C
Title of publication	Versatile New Bis(thiosemicarbazone) Bifunctional Chelators: Synthesis, Conjugation to Bombesin(7-14)-NH2, and Copper-64 Radiolabeling
Authors of publication	Brett M. Paterson; John A. Karas; Denis B. Scanlon; Jonathan M. White; Paul S. Donnelly
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1884 - 1893
a	9.0904 ± 0.0006 Å
b	11.5022 ± 0.0009 Å
c	12.4161 ± 0.0009 Å
α	78.916 ± 0.006°
β	72.47 ± 0.006°
γ	85.134 ± 0.006°
Cell volume	1214.34 ± 0.16 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 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	0.0636
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
179228 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/48.	4314872.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314872.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314872.cif
8015	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314872 via cif-deposit CGI script.	4314872.cif