Crystallography Open Database

Information card for entry 4304426

Preview

Coordinates	4304426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N3 O6 Re
Calculated formula	C20 H18 N3 O6 Re
SMILES	[Re]12([n]3ccccc3C[N]1(CC(=O)O2)CC(=O)NCc1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Convenient Route Leading to Neutralfac-M(CO)3(NNO) Complexes (M = Re,99mTc) Coupled to Amine Pharmacophores
Authors of publication	Aris Chiotellis; Charalambos Tsoukalas; Maria Pelecanou; Catherine Raptopoulou; Aris Terzis; Minas Papadopoulos; Zetta Papadopoulou-Daifoti; Ioannis Pirmettis
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	2601 - 2607
a	12.396 ± 0.004 Å
b	14.44 ± 0.005 Å
c	12.701 ± 0.004 Å
α	90°
β	117.14 ± 0.01°
γ	90°
Cell volume	2023.1 ± 1.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
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	0.035
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179082 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/44.	4304426.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304426.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304426.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304426.cif