Crystallography Open Database

Information card for entry 4314871

Preview

Coordinates	4314871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H18 N6 S2
Calculated formula	C9 H18 N6 S2
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	15.472 ± 0.0002 Å
b	6.8102 ± 0.0001 Å
c	13.6647 ± 0.0001 Å
α	90°
β	109.116 ± 0.001°
γ	90°
Cell volume	1360.42 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0415
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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.	4314871.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314871.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314871.cif
8014	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314871 via cif-deposit CGI script.	4314871.cif