Crystallography Open Database

Information card for entry 4340417

Preview

Coordinates	4340417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N2 O5 Re S
Calculated formula	C14 H15 N2 O5 Re S
SMILES	[Re]12([S](CCc3ncccc3)CCC([NH2]2)C(=O)O1)(C#[O])(C#[O])C#[O]
Title of publication	(S)-(2-(2'-Pyridyl)ethyl)cysteamine and (S)-(2-(2'-pyridyl)ethyl)-d,l-homocysteine as ligands for the "fac-[M(CO)(3)](+)" (M = Re, (99m)Tc) core.
Authors of publication	Karagiorgou, O.; Patsis, G.; Pelecanou, M.; Raptopoulou, C. P.; Terzis, A.; Siatra-Papastaikoudi, T; Alberto, R.; Pirmettis, I.; Papadopoulos, M.
Journal of publication	Inorganic chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4118 - 4120
a	11.066 ± 0.005 Å
b	8.394 ± 0.003 Å
c	17.927 ± 0.008 Å
α	90°
β	97.56 ± 0.02°
γ	90°
Cell volume	1650.7 ± 1.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
179507 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/04.	4340417.cif
119838	2014-07-09	cif/ Adding structures of 4340416, 4340417 via cif-deposit CGI script.	4340417.cif