Crystallography Open Database

Information card for entry 1506334

Preview

Coordinates	1506334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N8 O4 Re S2
Calculated formula	C24 H21 N8 O4 Re S2
SMILES	[Re]12(Sc3[n]2cccc3)(Sc2ncccc2)([n]2c(N=[NH]1)ccc(c2)C(=O)OC)N=Nc1ncc(cc1)C(=O)OC
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	9.3544 ± 0.0009 Å
b	9.7712 ± 0.0009 Å
c	15.1811 ± 0.0014 Å
α	104.631 ± 0.001°
β	100.939 ± 0.001°
γ	99.008 ± 0.001°
Cell volume	1287.3 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.05
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	1506334.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506334.cif
50003	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506334 via cif-deposit CGI script.	1506334.cif