Crystallography Open Database

Information card for entry 1506332

Preview

Coordinates	1506332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Cl N16 O Re2 S2
Calculated formula	C28 H26 Cl N16 O Re2 S2
SMILES	[Re]12(Sc3[n]([Re]4(Cl)(O1)(N=Nc1[n]4cccc1)N=Nc1ncccc1)ccn3C)(Sc1n(ccn1)C)([n]1ccccc1N=N2)N=Nc1ncccc1
Title of publication	N,N-Bis(2-mercaptoethyl)methylamine: A New Coligand for Tc-99m Labeling of Hydrazinonicotinamide Peptides
Authors of publication	Banerjee, Sangeeta R.; Maresca, Kevin P.; Stephenson, Karin A.; Valliant, John F.; Babich, John W.; Graham, Wendy A.; Barzana, Marlene; Dong, Qing; Fischman, Alan J.; Zubieta, Jon
Journal of publication	Bioconjugate Chemistry
Year of publication	2005
Journal volume	16
Journal issue	4
Pages of publication	885
a	10.7229 ± 0.001 Å
b	15.3323 ± 0.0014 Å
c	20.6857 ± 0.0019 Å
α	90°
β	91.622 ± 0.002°
γ	90°
Cell volume	3399.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
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	0.0882
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	1506332.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506332.cif
50001	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506332 via cif-deposit CGI script.	1506332.cif