Crystallography Open Database

Information card for entry 4343339

Preview

Coordinates	4343339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 N2 Na O10 Re
Calculated formula	C9 H12 N2 Na O10 Re
SMILES	C(#[O])[Re]12(C#[O])(C#[O])OC(=O)C[N]2(CC(=O)O1)CC(=O)N.[Na+].O.O
Title of publication	Structure and Properties of fac-[Re(I)(CO)3(NTA)](2-) (NTA(3-) = Trianion of Nitrilotriacetic Acid) and fac-[Re(I)(CO)3(L)](n-) Analogues Useful for Assessing the Excellent Renal Clearance of the fac-[(99m)Tc(I)(CO)3(NTA)](2-) Diagnostic Renal Agent.
Authors of publication	Klenc, Jeffrey; Lipowska, Malgorzata; Abhayawardhana, Pramuditha L.; Taylor, Andrew T.; Marzilli, Luigi G.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	13
Pages of publication	6281 - 6290
a	13.002 ± 0.004 Å
b	15.807 ± 0.005 Å
c	17.133 ± 0.007 Å
α	68.511 ± 0.006°
β	68.084 ± 0.004°
γ	78.604 ± 0.004°
Cell volume	3032.1 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0313
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
141349 (current)	2015-07-08	cif/ Updating files of 4343336, 4343337, 4343338, 4343339 Original log message: Adding full bibliography for 4343336--4343339.cif.	4343339.cif
139175	2015-06-14	cif/ Adding structures of 4343339 via cif-deposit CGI script.	4343339.cif